4-(chloromethyl)-2-methylidenebenzimidazole

C9H7ClN2 — CID 175180623

IUPAC4-(chloromethyl)-2-methylidenebenzimidazole
SMILESC=C1N=c2cccc(CCl)c2=N1
InChIInChI=1S/C9H7ClN2/c1-6-11-8-4-2-3-7(5-10)9(8)12-6/h2-4H,1,5H2
InChIKeyRCVPYVRCTKLTCE-UHFFFAOYSA-N
MW178.62 g/mol
LogP1.15
Rot. Bonds1

About 4-(chloromethyl)-2-methylidenebenzimidazole

4-(chloromethyl)-2-methylidenebenzimidazole (PubChem CID 175180623) has the molecular formula C9H7ClN2 and a molecular weight of 178.62 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methylidenebenzimidazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-methylidenebenzimidazole
PubChem CID175180623
Molecular FormulaC9H7ClN2
Molecular Weight178.62 g/mol
Exact Mass178.03
IUPAC Name4-(chloromethyl)-2-methylidenebenzimidazole
SMILESC=C1N=c2cccc(CCl)c2=N1
InChIInChI=1S/C9H7ClN2/c1-6-11-8-4-2-3-7(5-10)9(8)12-6/h2-4H,1,5H2
InChIKeyRCVPYVRCTKLTCE-UHFFFAOYSA-N
XLogP1.15
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methylidenebenzimidazole?
The IUPAC name of 4-(chloromethyl)-2-methylidenebenzimidazole (CID 175180623) is 4-(chloromethyl)-2-methylidenebenzimidazole.
What is the SMILES notation for 4-(chloromethyl)-2-methylidenebenzimidazole?
The canonical SMILES for 4-(chloromethyl)-2-methylidenebenzimidazole is C=C1N=c2cccc(CCl)c2=N1.
What is the InChIKey of 4-(chloromethyl)-2-methylidenebenzimidazole?
The InChIKey is RCVPYVRCTKLTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2/c1-6-11-8-4-2-3-7(5-10)9(8)12-6/h2-4H,1,5H2.
What are the key properties of 4-(chloromethyl)-2-methylidenebenzimidazole?
4-(chloromethyl)-2-methylidenebenzimidazole has a molecular weight of 178.62 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methylidenebenzimidazole is sourced from PubChem (CID 175180623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).