2-oxo-1H-imidazole-3-carbonyl chloride

C4H3ClN2O2 — CID 23328726

IUPAC2-oxo-1H-imidazole-3-carbonyl chloride
SMILESO=C(Cl)n1cc[nH]c1=O
InChIInChI=1S/C4H3ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H,(H,6,9)
InChIKeyRSWLEGITRXHJEL-UHFFFAOYSA-N
MW146.53 g/mol
LogP0.38
Rot. Bonds

About 2-oxo-1H-imidazole-3-carbonyl chloride

2-oxo-1H-imidazole-3-carbonyl chloride (PubChem CID 23328726) has the molecular formula C4H3ClN2O2 and a molecular weight of 146.53 g/mol. Its IUPAC name is 2-oxo-1H-imidazole-3-carbonyl chloride.

Molecular Properties

Compound Name2-oxo-1H-imidazole-3-carbonyl chloride
PubChem CID23328726
Molecular FormulaC4H3ClN2O2
Molecular Weight146.53 g/mol
Exact Mass145.99
IUPAC Name2-oxo-1H-imidazole-3-carbonyl chloride
SMILESO=C(Cl)n1cc[nH]c1=O
InChIInChI=1S/C4H3ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H,(H,6,9)
InChIKeyRSWLEGITRXHJEL-UHFFFAOYSA-N
XLogP0.38
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.53
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-oxo-1H-imidazole-3-carboxamide
CID 13320621
3-iodo-1H-imidazol-2-one
CID 146341806
2-(2-oxo-1H-imidazol-3-yl)pent-2-enenitrile
CID 174509889
5-fluoro-2,4-dioxopyrimidine-1-carbonyl chloride
CID 14451336
2-sulfanylidene-1H-imidazole-3-carboxamide
CID 119093199
3-methyl-3-(2-oxo-1H-imidazol-3-yl)butanoic acid
CID 103124399
3-(5-hydroxypentyl)-1H-imidazol-2-one
CID 107319623
3-(diazet-3-yl)-1H-imidazol-2-one
CID 174326024
4-(2-oxo-1H-imidazol-3-yl)butanoic acid
CID 82412574
2-(2-oxo-1H-imidazol-3-yl)butanoic acid
CID 66960784
3-chloro-4-(2-oxo-1H-imidazol-3-yl)benzoic acid
CID 103124385
3-morpholin-4-yl-1H-imidazol-2-one
CID 103125886

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1H-imidazole-3-carbonyl chloride?
The IUPAC name of 2-oxo-1H-imidazole-3-carbonyl chloride (CID 23328726) is 2-oxo-1H-imidazole-3-carbonyl chloride.
What is the SMILES notation for 2-oxo-1H-imidazole-3-carbonyl chloride?
The canonical SMILES for 2-oxo-1H-imidazole-3-carbonyl chloride is O=C(Cl)n1cc[nH]c1=O.
What is the InChIKey of 2-oxo-1H-imidazole-3-carbonyl chloride?
The InChIKey is RSWLEGITRXHJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2O2/c5-3(8)7-2-1-6-4(7)9/h1-2H,(H,6,9).
What are the key properties of 2-oxo-1H-imidazole-3-carbonyl chloride?
2-oxo-1H-imidazole-3-carbonyl chloride has a molecular weight of 146.53 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1H-imidazole-3-carbonyl chloride is sourced from PubChem (CID 23328726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).