5-chloro-1H-imidazole-4-carboxylic acid

C4H3ClN2O2 — CID 12643362

IUPAC5-chloro-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc[nH]c1Cl
InChIInChI=1S/C4H3ClN2O2/c5-3-2(4(8)9)6-1-7-3/h1H,(H,6,7)(H,8,9)
InChIKeyZRFXICBRNCNZBH-UHFFFAOYSA-N
MW146.53 g/mol
LogP0.76
Rot. Bonds1

About 5-chloro-1H-imidazole-4-carboxylic acid

5-chloro-1H-imidazole-4-carboxylic acid (PubChem CID 12643362) has the molecular formula C4H3ClN2O2 and a molecular weight of 146.53 g/mol. Its IUPAC name is 5-chloro-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1H-imidazole-4-carboxylic acid
PubChem CID12643362
Molecular FormulaC4H3ClN2O2
Molecular Weight146.53 g/mol
Exact Mass145.99
IUPAC Name5-chloro-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc[nH]c1Cl
InChIInChI=1S/C4H3ClN2O2/c5-3-2(4(8)9)6-1-7-3/h1H,(H,6,7)(H,8,9)
InChIKeyZRFXICBRNCNZBH-UHFFFAOYSA-N
XLogP0.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.53
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-1H-imidazole-4-carboxylic acid
CID 117
4-fluoro-1H-imidazole-5-carboxylic acid
CID 582575
5-Ureidoimidazole-4-carboxylic acid
CID 155
ethyl 5-chloro-1H-imidazole-4-carboxylate
CID 1497234
2,4-Dichloroimidazole-5-carboxylic
CID 68514977
2-amino-4-chloro-1H-imidazole-5-carboxylic acid
CID 84651302
2-azido-4-chloro-1H-imidazole-5-carboxylic acid
CID 86644920
4-(diaminomethylideneamino)-1H-imidazole-5-carboxylic acid
CID 90774522
4-(cyanoamino)-1H-imidazole-5-carboxylic acid
CID 91135042
2-Bromo-4-chloroimidazole-5-carboxylic
CID 129748269
4-chloro-2-(2,2,2-trifluoroacetamido)-1H-imidazole-5-carboxylic acid
CID 165911683
3-Butyl-5-chloroimidazole-4-carboxylic acid
CID 21664179

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1H-imidazole-4-carboxylic acid (CID 12643362) is 5-chloro-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1H-imidazole-4-carboxylic acid is O=C(O)c1nc[nH]c1Cl.
What is the InChIKey of 5-chloro-1H-imidazole-4-carboxylic acid?
The InChIKey is ZRFXICBRNCNZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2O2/c5-3-2(4(8)9)6-1-7-3/h1H,(H,6,7)(H,8,9).
What are the key properties of 5-chloro-1H-imidazole-4-carboxylic acid?
5-chloro-1H-imidazole-4-carboxylic acid has a molecular weight of 146.53 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 12643362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).