2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride

C9H11ClN2O — CID 10703139

IUPAC2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride
SMILESCc1nc2c([nH]1)CC(C(=O)Cl)CC2
InChIInChI=1S/C9H11ClN2O/c1-5-11-7-3-2-6(9(10)13)4-8(7)12-5/h6H,2-4H2,1H3,(H,11,12)
InChIKeyHPFSMLCHPXXWJD-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.59
Rot. Bonds1

About 2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride

2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride (PubChem CID 10703139) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride.

Molecular Properties

Compound Name2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride
PubChem CID10703139
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride
SMILESCc1nc2c([nH]1)CC(C(=O)Cl)CC2
InChIInChI=1S/C9H11ClN2O/c1-5-11-7-3-2-6(9(10)13)4-8(7)12-5/h6H,2-4H2,1H3,(H,11,12)
InChIKeyHPFSMLCHPXXWJD-UHFFFAOYSA-N
XLogP1.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.59
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 2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride?
The IUPAC name of 2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride (CID 10703139) is 2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride.
What is the SMILES notation for 2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride?
The canonical SMILES for 2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride is Cc1nc2c([nH]1)CC(C(=O)Cl)CC2.
What is the InChIKey of 2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride?
The InChIKey is HPFSMLCHPXXWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-5-11-7-3-2-6(9(10)13)4-8(7)12-5/h6H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride?
2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride has a molecular weight of 198.65 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride is sourced from PubChem (CID 10703139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).