1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid

C12H13N5O4 — CID 107498237

IUPAC1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCc1cnc(NCCn2cnc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O4/c1-8-4-10(17(20)21)11(14-5-8)13-2-3-16-6-9(12(18)19)15-7-16/h4-7H,2-3H2,1H3,(H,13,14)(H,18,19)
InChIKeyXXENJSNCNPTCFV-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.31
Rot. Bonds6

About 1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107498237) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107498237
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCc1cnc(NCCn2cnc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O4/c1-8-4-10(17(20)21)11(14-5-8)13-2-3-16-6-9(12(18)19)15-7-16/h4-7H,2-3H2,1H3,(H,13,14)(H,18,19)
InChIKeyXXENJSNCNPTCFV-UHFFFAOYSA-N
XLogP1.31
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.31
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'}

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Related Compounds

1-[2-(4-methyl-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498350
N-(2-imidazol-1-ylethyl)-5-methyl-3-nitropyridin-2-amine
CID 66280700
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 65439508
1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498770
1-[2-(4-fluoro-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498582
1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498849
N-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 66281352
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea
CID 79035548
4-[(5-methyl-3-nitro-2-pyridinyl)amino]butan-2-ol
CID 66281150
5-[(5-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 107269289
5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 103883727
N,N-diethyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 115658747

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107498237) is 1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid is Cc1cnc(NCCn2cnc(C(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is XXENJSNCNPTCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-8-4-10(17(20)21)11(14-5-8)13-2-3-16-6-9(12(18)19)15-7-16/h4-7H,2-3H2,1H3,(H,13,14)(H,18,19).
What are the key properties of 1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).