4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid

C12H11N3O4 — CID 55210885

IUPAC4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid
SMILESCc1ncn(-c2ccc(C(=O)O)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C12H11N3O4/c1-7-8(2)14(6-13-7)10-4-3-9(12(16)17)5-11(10)15(18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyGPMFAFWNEBMTRQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.10
Rot. Bonds3

About 4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid

4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid (PubChem CID 55210885) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid
PubChem CID55210885
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid
SMILESCc1ncn(-c2ccc(C(=O)O)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C12H11N3O4/c1-7-8(2)14(6-13-7)10-4-3-9(12(16)17)5-11(10)15(18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyGPMFAFWNEBMTRQ-UHFFFAOYSA-N
XLogP2.10
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.10
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

(1S)-1-[4-(4,5-dimethylimidazol-1-yl)-3-nitrophenyl]ethanol
CID 78941404
1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone
CID 62871209
4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
CID 60702078
5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
CID 62352145
3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 82800709
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid
CID 60827696
4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid
CID 70280611
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805
4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid
CID 83259628
4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
CID 63607146

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid?
The IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid (CID 55210885) is 4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid is Cc1ncn(-c2ccc(C(=O)O)cc2[N+](=O)[O-])c1C.
What is the InChIKey of 4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid?
The InChIKey is GPMFAFWNEBMTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-8(2)14(6-13-7)10-4-3-9(12(16)17)5-11(10)15(18)19/h3-6H,1-2H3,(H,16,17).
What are the key properties of 4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid?
4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 55210885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).