3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid

C12H10FN3O4 — CID 107349892

IUPAC3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H10FN3O4/c1-7-14-5-10(12(17)18)15(7)6-8-3-2-4-9(11(8)13)16(19)20/h2-5H,6H2,1H3,(H,17,18)
InChIKeyPSLQSZHYFRFHTJ-UHFFFAOYSA-N
MW279.23 g/mol
LogP1.99
Rot. Bonds4

About 3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid

3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid (PubChem CID 107349892) has the molecular formula C12H10FN3O4 and a molecular weight of 279.23 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid
PubChem CID107349892
Molecular FormulaC12H10FN3O4
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H10FN3O4/c1-7-14-5-10(12(17)18)15(7)6-8-3-2-4-9(11(8)13)16(19)20/h2-5H,6H2,1H3,(H,17,18)
InChIKeyPSLQSZHYFRFHTJ-UHFFFAOYSA-N
XLogP1.99
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
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

3-[(2-fluoro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 107348553
2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
CID 65172846
1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid
CID 107349890
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107350130
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 107348571
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 65172636

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid (CID 107349892) is 3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The InChIKey is PSLQSZHYFRFHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4/c1-7-14-5-10(12(17)18)15(7)6-8-3-2-4-9(11(8)13)16(19)20/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid has a molecular weight of 279.23 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 107349892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).