1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one

C15H13N5O3 — CID 58577721

IUPAC1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one
SMILESCC(=O)Cn1c(Nc2ccc([N+](=O)[O-])cc2)nc2cccnc21
InChIInChI=1S/C15H13N5O3/c1-10(21)9-19-14-13(3-2-8-16-14)18-15(19)17-11-4-6-12(7-5-11)20(22)23/h2-8H,9H2,1H3,(H,17,18)
InChIKeyHAHYPSYCSYBZEF-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.67
Rot. Bonds5

About 1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one

1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one (PubChem CID 58577721) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one
PubChem CID58577721
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one
SMILESCC(=O)Cn1c(Nc2ccc([N+](=O)[O-])cc2)nc2cccnc21
InChIInChI=1S/C15H13N5O3/c1-10(21)9-19-14-13(3-2-8-16-14)18-15(19)17-11-4-6-12(7-5-11)20(22)23/h2-8H,9H2,1H3,(H,17,18)
InChIKeyHAHYPSYCSYBZEF-UHFFFAOYSA-N
XLogP2.67
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid
CID 67993564
methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate
CID 101159829
N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide
CID 53022362
2-(2-methylbenzimidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 7755868
1-benzyl-N-(4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7620241
3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one
CID 177395997
2-(3,5-dimethylpyrazol-1-yl)-9-methyl-N-(4-nitrophenyl)purin-8-amine
CID 142762247
N-[3-[(4-nitrophenyl)sulfonylamino]-2-pyridinyl]acetamide
CID 75524313
1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione
CID 139057814
N'-(2-chloro-3-pyridinyl)-N-(4-nitrophenyl)oxamide
CID 108513126
(4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate
CID 88999224
2-methyl-3-(4-nitroanilino)benzoic acid
CID 4763865

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one?
The IUPAC name of 1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one (CID 58577721) is 1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one.
What is the SMILES notation for 1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one?
The canonical SMILES for 1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one is CC(=O)Cn1c(Nc2ccc([N+](=O)[O-])cc2)nc2cccnc21.
What is the InChIKey of 1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one?
The InChIKey is HAHYPSYCSYBZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-10(21)9-19-14-13(3-2-8-16-14)18-15(19)17-11-4-6-12(7-5-11)20(22)23/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one?
1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one has a molecular weight of 311.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one is sourced from PubChem (CID 58577721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).