3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride

C7H9ClN2O — CID 87226527

IUPAC3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride
SMILESCc1[nH]cnc1CCC(=O)Cl
InChIInChI=1S/C7H9ClN2O/c1-5-6(10-4-9-5)2-3-7(8)11/h4H,2-3H2,1H3,(H,9,10)
InChIKeyUAGZTWWYYSEBLV-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.42
Rot. Bonds3

About 3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride

3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride (PubChem CID 87226527) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride.

Molecular Properties

Compound Name3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride
PubChem CID87226527
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride
SMILESCc1[nH]cnc1CCC(=O)Cl
InChIInChI=1S/C7H9ClN2O/c1-5-6(10-4-9-5)2-3-7(8)11/h4H,2-3H2,1H3,(H,9,10)
InChIKeyUAGZTWWYYSEBLV-UHFFFAOYSA-N
XLogP1.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride?
The IUPAC name of 3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride (CID 87226527) is 3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride.
What is the SMILES notation for 3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride?
The canonical SMILES for 3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride is Cc1[nH]cnc1CCC(=O)Cl.
What is the InChIKey of 3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride?
The InChIKey is UAGZTWWYYSEBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-5-6(10-4-9-5)2-3-7(8)11/h4H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride?
3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride has a molecular weight of 172.61 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride is sourced from PubChem (CID 87226527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).