ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate

C15H14N6O4 — CID 22570468

IUPACethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ncc(Nc3ccc([N+](=O)[O-])cc3)cc2[nH]1
InChIInChI=1S/C15H14N6O4/c1-2-25-15(22)20-14-18-12-7-10(8-16-13(12)19-14)17-9-3-5-11(6-4-9)21(23)24/h3-8,17H,2H2,1H3,(H2,16,18,19,20,22)
InChIKeyIQGOJCUGYJOJLD-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.18
Rot. Bonds5

About ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate

ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (PubChem CID 22570468) has the molecular formula C15H14N6O4 and a molecular weight of 342.32 g/mol. Its IUPAC name is ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
PubChem CID22570468
Molecular FormulaC15H14N6O4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Nameethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ncc(Nc3ccc([N+](=O)[O-])cc3)cc2[nH]1
InChIInChI=1S/C15H14N6O4/c1-2-25-15(22)20-14-18-12-7-10(8-16-13(12)19-14)17-9-3-5-11(6-4-9)21(23)24/h3-8,17H,2H2,1H3,(H2,16,18,19,20,22)
InChIKeyIQGOJCUGYJOJLD-UHFFFAOYSA-N
XLogP3.18
TPSA135.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.18
H-Bond Donors ≤ 53
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

ethyl N-[6-(3-chloroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 22570397
ethyl N-[6-[2-(trifluoromethyl)anilino]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 57168992
ethyl N-[6-(4-methylphenoxy)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 22570394
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl N-[2-(4-methylanilino)pyrimidin-5-yl]carbamate
CID 110178694
3-ethoxy-N-(4-nitrophenyl)aniline
CID 4763850
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
ethyl N-(6-chlorosulfonyl-1H-benzimidazol-2-yl)carbamate;hydrochloride
CID 88721459
butyl N-(4-nitrophenyl)carbamate
CID 522878
ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 27649380
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The IUPAC name of ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (CID 22570468) is ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is CCOC(=O)Nc1nc2ncc(Nc3ccc([N+](=O)[O-])cc3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The InChIKey is IQGOJCUGYJOJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O4/c1-2-25-15(22)20-14-18-12-7-10(8-16-13(12)19-14)17-9-3-5-11(6-4-9)21(23)24/h3-8,17H,2H2,1H3,(H2,16,18,19,20,22).
What are the key properties of ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate has a molecular weight of 342.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-(4-nitroanilino)-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 22570468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).