2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide

C29H20BrClN6O6 — CID 45148704

IUPAC2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide
SMILESN#Cc1c(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccccc12.O=C(C[n+]1ccccc1Cl)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C16H10N4O3.C13H10ClN2O3.BrH/c17-9-12-13-3-1-2-8-19(13)15(14(12)18)16(21)10-4-6-11(7-5-10)20(22)23;14-13-3-1-2-8-15(13)9-12(17)10-4-6-11(7-5-10)16(18)19;/h1-8H,18H2;1-8H,9H2;1H/q;+1;/p-1
InChIKeyBTRMBLLFYCYYAS-UHFFFAOYSA-M
MW663.87 g/mol
LogP1.95
Rot. Bonds7

About 2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide

2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide (PubChem CID 45148704) has the molecular formula C29H20BrClN6O6 and a molecular weight of 663.87 g/mol. Its IUPAC name is 2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide.

Molecular Properties

Compound Name2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide
PubChem CID45148704
Molecular FormulaC29H20BrClN6O6
Molecular Weight663.87 g/mol
Exact Mass662.03
IUPAC Name2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide
SMILESN#Cc1c(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccccc12.O=C(C[n+]1ccccc1Cl)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C16H10N4O3.C13H10ClN2O3.BrH/c17-9-12-13-3-1-2-8-19(13)15(14(12)18)16(21)10-4-6-11(7-5-10)20(22)23;14-13-3-1-2-8-15(13)9-12(17)10-4-6-11(7-5-10)16(18)19;/h1-8H,18H2;1-8H,9H2;1H/q;+1;/p-1
InChIKeyBTRMBLLFYCYYAS-UHFFFAOYSA-M
XLogP1.95
TPSA178.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.87
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-nitrobenzoyl)-N-phenylindolizine-1-carboxamide
CID 18576373
[2,3-bis(4-nitrobenzoyl)indolizin-1-yl]-(4-nitrophenyl)methanone
CID 10030781
2-amino-N-(5-chloro-2-methylphenyl)-3-(4-nitrobenzoyl)indolizine-1-carboxamide
CID 18576502
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone
CID 4554764
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
2-amino-N-(2-ethylphenyl)-3-(3-nitrobenzoyl)indolizine-1-carboxamide
CID 16955655
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
(1-amino-2-methylindolizin-3-yl)-(4-aminophenyl)methanone
CID 141181646
1-(4-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carbonitrile
CID 10337357

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide?
The IUPAC name of 2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide (CID 45148704) is 2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide.
What is the SMILES notation for 2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide?
The canonical SMILES for 2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide is N#Cc1c(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccccc12.O=C(C[n+]1ccccc1Cl)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of 2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide?
The InChIKey is BTRMBLLFYCYYAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10N4O3.C13H10ClN2O3.BrH/c17-9-12-13-3-1-2-8-19(13)15(14(12)18)16(21)10-4-6-11(7-5-10)20(22)23;14-13-3-1-2-8-15(13)9-12(17)10-4-6-11(7-5-10)16(18)19;/h1-8H,18H2;1-8H,9H2;1H/q;+1;/p-1.
What are the key properties of 2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide?
2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide has a molecular weight of 663.87 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-nitrobenzoyl)indolizine-1-carbonitrile;2-(2-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;bromide is sourced from PubChem (CID 45148704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).