1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C57H55BBrN13O7 — CID 167635279

IUPAC1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cn1nc(C(=O)O)ccc1=O.[C-]#[N+]c1cccc(CBr)c1.[C-]#[N+]c1cccc(Cc2ccc(N)nc2)c1.[C-]#[N+]c1cccc(Cc2ccc(NC(=O)c3ccc(=O)n(C)n3)nc2)c1
InChIInChI=1S/C19H15N5O2.C13H11N3.C11H17BN2O2.C8H6BrN.C6H6N2O3/c1-20-15-5-3-4-13(11-15)10-14-6-8-17(21-12-14)22-19(26)16-7-9-18(25)24(2)23-16;1-15-12-4-2-3-10(8-12)7-11-5-6-13(14)16-9-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-10-8-4-2-3-7(5-8)6-9;1-8-5(9)3-2-4(7-8)6(10)11/h3-9,11-12H,10H2,2H3,(H,21,22,26);2-6,8-9H,7H2,(H2,14,16);5-7H,1-4H3,(H2,13,14);2-5H,6H2;2-3H,1H3,(H,10,11)
InChIKeyOJTBHLDEBFQZEK-UHFFFAOYSA-N
MW1124.87 g/mol
LogP8.95
Rot. Bonds9

About 1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 167635279) has the molecular formula C57H55BBrN13O7 and a molecular weight of 1124.87 g/mol. Its IUPAC name is 1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID167635279
Molecular FormulaC57H55BBrN13O7
Molecular Weight1124.87 g/mol
Exact Mass1123.36
IUPAC Name1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cn1nc(C(=O)O)ccc1=O.[C-]#[N+]c1cccc(CBr)c1.[C-]#[N+]c1cccc(Cc2ccc(N)nc2)c1.[C-]#[N+]c1cccc(Cc2ccc(NC(=O)c3ccc(=O)n(C)n3)nc2)c1
InChIInChI=1S/C19H15N5O2.C13H11N3.C11H17BN2O2.C8H6BrN.C6H6N2O3/c1-20-15-5-3-4-13(11-15)10-14-6-8-17(21-12-14)22-19(26)16-7-9-18(25)24(2)23-16;1-15-12-4-2-3-10(8-12)7-11-5-6-13(14)16-9-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-10-8-4-2-3-7(5-8)6-9;1-8-5(9)3-2-4(7-8)6(10)11/h3-9,11-12H,10H2,2H3,(H,21,22,26);2-6,8-9H,7H2,(H2,14,16);5-7H,1-4H3,(H2,13,14);2-5H,6H2;2-3H,1H3,(H,10,11)
InChIKeyOJTBHLDEBFQZEK-UHFFFAOYSA-N
XLogP8.95
TPSA258.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.87
LogP ≤ 58.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 167635279) is 1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cn1nc(C(=O)O)ccc1=O.[C-]#[N+]c1cccc(CBr)c1.[C-]#[N+]c1cccc(Cc2ccc(N)nc2)c1.[C-]#[N+]c1cccc(Cc2ccc(NC(=O)c3ccc(=O)n(C)n3)nc2)c1.
What is the InChIKey of 1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is OJTBHLDEBFQZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2.C13H11N3.C11H17BN2O2.C8H6BrN.C6H6N2O3/c1-20-15-5-3-4-13(11-15)10-14-6-8-17(21-12-14)22-19(26)16-7-9-18(25)24(2)23-16;1-15-12-4-2-3-10(8-12)7-11-5-6-13(14)16-9-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-10-8-4-2-3-7(5-8)6-9;1-8-5(9)3-2-4(7-8)6(10)11/h3-9,11-12H,10H2,2H3,(H,21,22,26);2-6,8-9H,7H2,(H2,14,16);5-7H,1-4H3,(H2,13,14);2-5H,6H2;2-3H,1H3,(H,10,11).
What are the key properties of 1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1124.87 g/mol, XLogP of 8.95, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-isocyanobenzene;5-[(3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(3-isocyanophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 167635279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).