sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide

C112H126Br7ClFN18NaO13 — CID 159920535

About sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide

sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide (PubChem CID 159920535) has the molecular formula C112H126Br7ClFN18NaO13 and a molecular weight of 2570.13 g/mol. Its IUPAC name is sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide.

Molecular Properties

• Compound Name: sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide
• PubChem CID: 159920535
• Molecular Formula: C112H126Br7ClFN18NaO13
• Molecular Weight: 2570.13 g/mol
• Exact Mass: 2561.37
• IUPAC Name: sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide
• SMILES: Cc1c(OC=O)cc2cc(Br)cn2c1N(C)C1CCOCC1.Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(N(C)C3CCOCC3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.N#CC/C(C#N)=C\C1=CC(Br)=CC1.O=C1CCOCC1.O=CC1=CC(Br)=CC1.[2H]CF.[C-]#[N+]c1cc2cc(Br)cn2c(CC2CCOCC2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N(C)C2CCOCC2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N)c1C.[Na+].[OH-]
• InChI: InChI=1S/C24H29BrN4O3.C16H18BrN3O.C16H19BrN2O3.C16H17BrN2O.C10H8BrN3.C10H7BrN2.C8H11ClN2O.C6H5BrO.C5H8O2.CH3F.Na.H2O/c1-14-9-15(2)27-23(31)21(14)12-26-22(30)20-11-19-10-17(25)13-29(19)24(16(20)3)28(4)18-5-7-32-8-6-18;1-11-15(18-2)9-14-8-12(17)10-20(14)16(11)19(3)13-4-6-21-7-5-13;1-11-15(22-10-20)8-14-7-12(17)9-19(14)16(11)18(2)13-3-5-21-6-4-13;1-11-15(18-2)9-14-8-13(17)10-19(14)16(11)7-12-3-5-20-6-4-12;1-6-9(13-2)4-8-3-7(11)5-14(8)10(6)12;11-10-2-1-8(6-10)5-9(7-13)3-4-12;1-5-3-6(2)11-8(12)7(5)4-10-9;7-6-2-1-5(3-6)4-8;6-5-1-3-7-4-2-5;1-2;;/h9-11,13,18H,5-8,12H2,1-4H3,(H,26,30)(H,27,31);8-10,13H,4-7H2,1,3H3;7-10,13H,3-6H2,1-2H3;8-10,12H,3-7H2,1H3;3-5H,12H2,1H3;2,5-6H,1,3H2;3,10H,4H2,1-2H3,(H,11,12);2-4H,1H2;1-4H2;1H3;;1H2/q;;;;;;;;;;+1;/p-1/b;;;;;9-5+;;;;;;/i;;;;;;;;;1D
• InChIKey: NYIMLPCQTUBZBZ-BHHBFUPKSA-M
• XLogP: 22.64
• TPSA: 361.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2570.13
LogP ≤ 5	22.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide?

The IUPAC name of sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide (CID 159920535) is sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide.

What is the SMILES notation for sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide?

The canonical SMILES for sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide is Cc1c(OC=O)cc2cc(Br)cn2c1N(C)C1CCOCC1.Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(N(C)C3CCOCC3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.N#CC/C(C#N)=C\C1=CC(Br)=CC1.O=C1CCOCC1.O=CC1=CC(Br)=CC1.[2H]CF.[C-]#[N+]c1cc2cc(Br)cn2c(CC2CCOCC2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N(C)C2CCOCC2)c1C.[C-]#[N+]c1cc2cc(Br)cn2c(N)c1C.[Na+].[OH-].

What is the InChIKey of sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide?

The InChIKey is NYIMLPCQTUBZBZ-BHHBFUPKSA-M. The full InChI is InChI=1S/C24H29BrN4O3.C16H18BrN3O.C16H19BrN2O3.C16H17BrN2O.C10H8BrN3.C10H7BrN2.C8H11ClN2O.C6H5BrO.C5H8O2.CH3F.Na.H2O/c1-14-9-15(2)27-23(31)21(14)12-26-22(30)20-11-19-10-17(25)13-29(19)24(16(20)3)28(4)18-5-7-32-8-6-18;1-11-15(18-2)9-14-8-12(17)10-20(14)16(11)19(3)13-4-6-21-7-5-13;1-11-15(22-10-20)8-14-7-12(17)9-19(14)16(11)18(2)13-3-5-21-6-4-13;1-11-15(18-2)9-14-8-13(17)10-19(14)16(11)7-12-3-5-20-6-4-12;1-6-9(13-2)4-8-3-7(11)5-14(8)10(6)12;11-10-2-1-8(6-10)5-9(7-13)3-4-12;1-5-3-6(2)11-8(12)7(5)4-10-9;7-6-2-1-5(3-6)4-8;6-5-1-3-7-4-2-5;1-2;;/h9-11,13,18H,5-8,12H2,1-4H3,(H,26,30)(H,27,31);8-10,13H,4-7H2,1,3H3;7-10,13H,3-6H2,1-2H3;8-10,12H,3-7H2,1H3;3-5H,12H2,1H3;2,5-6H,1,3H2;3,10H,4H2,1-2H3,(H,11,12);2-4H,1H2;1-4H2;1H3;;1H2/q;;;;;;;;;;+1;/p-1/b;;;;;9-5+;;;;;;/i;;;;;;;;;1D;;.

What are the key properties of sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide?

sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide has a molecular weight of 2570.13 g/mol, XLogP of 22.64, 18 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-bromocyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-[(3-bromocyclopenta-1,3-dien-1-yl)methylidene]butanedinitrile;2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;2-bromo-7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;2-bromo-7-isocyano-6-methylindolizin-5-amine;2-bromo-7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[2-bromo-6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;oxan-4-one;hydroxide is sourced from PubChem (CID 159920535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).