1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride

C9H11ClN2O — CID 10821839

IUPAC1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride
SMILESCn1cnc2c1CCC(C(=O)Cl)C2
InChIInChI=1S/C9H11ClN2O/c1-12-5-11-7-4-6(9(10)13)2-3-8(7)12/h5-6H,2-4H2,1H3
InChIKeyDDNCJIBYSUKELP-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.29
Rot. Bonds1

About 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride

1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride (PubChem CID 10821839) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride.

Molecular Properties

Compound Name1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride
PubChem CID10821839
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride
SMILESCn1cnc2c1CCC(C(=O)Cl)C2
InChIInChI=1S/C9H11ClN2O/c1-12-5-11-7-4-6(9(10)13)2-3-8(7)12/h5-6H,2-4H2,1H3
InChIKeyDDNCJIBYSUKELP-UHFFFAOYSA-N
XLogP1.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride?
The IUPAC name of 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride (CID 10821839) is 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride.
What is the SMILES notation for 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride?
The canonical SMILES for 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride is Cn1cnc2c1CCC(C(=O)Cl)C2.
What is the InChIKey of 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride?
The InChIKey is DDNCJIBYSUKELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-12-5-11-7-4-6(9(10)13)2-3-8(7)12/h5-6H,2-4H2,1H3.
What are the key properties of 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride?
1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride has a molecular weight of 198.65 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5,6,7-tetrahydrobenzimidazole-5-carbonyl chloride is sourced from PubChem (CID 10821839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).