2-(chloromethyl)-1,2-benzodiazepine

C10H9ClN2 — CID 88814739

IUPAC2-(chloromethyl)-1,2-benzodiazepine
SMILESClCN1C=CC=c2ccccc2=N1
InChIInChI=1S/C10H9ClN2/c11-8-13-7-3-5-9-4-1-2-6-10(9)12-13/h1-7H,8H2
InChIKeyPMTBMXAKKSMFRI-UHFFFAOYSA-N
MW192.65 g/mol
LogP1.03
Rot. Bonds1

About 2-(chloromethyl)-1,2-benzodiazepine

2-(chloromethyl)-1,2-benzodiazepine (PubChem CID 88814739) has the molecular formula C10H9ClN2 and a molecular weight of 192.65 g/mol. Its IUPAC name is 2-(chloromethyl)-1,2-benzodiazepine.

Molecular Properties

Compound Name2-(chloromethyl)-1,2-benzodiazepine
PubChem CID88814739
Molecular FormulaC10H9ClN2
Molecular Weight192.65 g/mol
Exact Mass192.05
IUPAC Name2-(chloromethyl)-1,2-benzodiazepine
SMILESClCN1C=CC=c2ccccc2=N1
InChIInChI=1S/C10H9ClN2/c11-8-13-7-3-5-9-4-1-2-6-10(9)12-13/h1-7H,8H2
InChIKeyPMTBMXAKKSMFRI-UHFFFAOYSA-N
XLogP1.03
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1,2-benzodiazepine?
The IUPAC name of 2-(chloromethyl)-1,2-benzodiazepine (CID 88814739) is 2-(chloromethyl)-1,2-benzodiazepine.
What is the SMILES notation for 2-(chloromethyl)-1,2-benzodiazepine?
The canonical SMILES for 2-(chloromethyl)-1,2-benzodiazepine is ClCN1C=CC=c2ccccc2=N1.
What is the InChIKey of 2-(chloromethyl)-1,2-benzodiazepine?
The InChIKey is PMTBMXAKKSMFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2/c11-8-13-7-3-5-9-4-1-2-6-10(9)12-13/h1-7H,8H2.
What are the key properties of 2-(chloromethyl)-1,2-benzodiazepine?
2-(chloromethyl)-1,2-benzodiazepine has a molecular weight of 192.65 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,2-benzodiazepine is sourced from PubChem (CID 88814739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).