1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid

C11H11N5O4 — CID 107498849

IUPAC1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc([N+](=O)[O-])nc2)cn1
InChIInChI=1S/C11H11N5O4/c17-11(18)9-6-15(7-14-9)4-3-12-8-1-2-10(13-5-8)16(19)20/h1-2,5-7,12H,3-4H2,(H,17,18)
InChIKeyXPDXUGKCTGWQQL-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.00
Rot. Bonds6

About 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107498849) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107498849
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Name1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc([N+](=O)[O-])nc2)cn1
InChIInChI=1S/C11H11N5O4/c17-11(18)9-6-15(7-14-9)4-3-12-8-1-2-10(13-5-8)16(19)20/h1-2,5-7,12H,3-4H2,(H,17,18)
InChIKeyXPDXUGKCTGWQQL-UHFFFAOYSA-N
XLogP1.00
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.00
H-Bond Donors ≤ 52
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'}

Analyze 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-fluoro-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498582
1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498770
1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498350
1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498237
4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid
CID 43665841
1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid
CID 107499109
1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498634
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
N-methyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 62658550
N,N-diethyl-3-[(6-nitro-3-pyridinyl)amino]propanamide
CID 60968024
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107498849) is 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNc2ccc([N+](=O)[O-])nc2)cn1.
What is the InChIKey of 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is XPDXUGKCTGWQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c17-11(18)9-6-15(7-14-9)4-3-12-8-1-2-10(13-5-8)16(19)20/h1-2,5-7,12H,3-4H2,(H,17,18).
What are the key properties of 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 277.24 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).