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

C13H12N4O4 — CID 942053

IUPAC(4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@H]1Cc2[nH]cnc2[C@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C13H12N4O4/c18-13(19)10-5-9-12(15-6-14-9)11(16-10)7-1-3-8(4-2-7)17(20)21/h1-4,6,10-11,16H,5H2,(H,14,15)(H,18,19)/t10-,11+/m1/s1
InChIKeyMGZNHWUKOICZHV-MNOVXSKESA-N
MW288.26 g/mol
LogP1.01
Rot. Bonds3

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

(4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 942053) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is (4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID942053
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name(4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@H]1Cc2[nH]cnc2[C@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C13H12N4O4/c18-13(19)10-5-9-12(15-6-14-9)11(16-10)7-1-3-8(4-2-7)17(20)21/h1-4,6,10-11,16H,5H2,(H,14,15)(H,18,19)/t10-,11+/m1/s1
InChIKeyMGZNHWUKOICZHV-MNOVXSKESA-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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Related Compounds

(4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 836637
(4R,6R)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 95474297
4-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 3256462
(4R,6S)-4-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 933252
(4R,6S)-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 6353402
(4S,6R)-4-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 908247
(1S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 134849253
(1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 833897
(4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 907958
(4S,6S)-4-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 908860
(6R)-4-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 105480635
2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 82363541

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 942053) is (4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@H]1Cc2[nH]cnc2[C@H](c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of (4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is MGZNHWUKOICZHV-MNOVXSKESA-N. The full InChI is InChI=1S/C13H12N4O4/c18-13(19)10-5-9-12(15-6-14-9)11(16-10)7-1-3-8(4-2-7)17(20)21/h1-4,6,10-11,16H,5H2,(H,14,15)(H,18,19)/t10-,11+/m1/s1.
What are the key properties of (4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(4S,6R)-4-(4-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 (4S,6R)-4-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 942053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).