4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

C13H12N4O4 — CID 3094230

IUPAC4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2[nH]cnc2C(c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C13H12N4O4/c18-13(19)10-5-9-12(15-6-14-9)11(16-10)7-2-1-3-8(4-7)17(20)21/h1-4,6,10-11,16H,5H2,(H,14,15)(H,18,19)
InChIKeyFZZIZIKYNJDVFZ-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.01
Rot. Bonds3

About 4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 3094230) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID3094230
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1Cc2[nH]cnc2C(c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C13H12N4O4/c18-13(19)10-5-9-12(15-6-14-9)11(16-10)7-2-1-3-8(4-7)17(20)21/h1-4,6,10-11,16H,5H2,(H,14,15)(H,18,19)
InChIKeyFZZIZIKYNJDVFZ-UHFFFAOYSA-N
XLogP1.01
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 3094230) is 4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)C1Cc2[nH]cnc2C(c2cccc([N+](=O)[O-])c2)N1.
What is the InChIKey of 4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is FZZIZIKYNJDVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c18-13(19)10-5-9-12(15-6-14-9)11(16-10)7-2-1-3-8(4-7)17(20)21/h1-4,6,10-11,16H,5H2,(H,14,15)(H,18,19).
What are the key properties of 4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 3094230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).