3-chloro-2H-quinazoline

C8H7ClN2 — CID 142717124

IUPAC3-chloro-2H-quinazoline
SMILESClN1C=c2ccccc2=NC1
InChIInChI=1S/C8H7ClN2/c9-11-5-7-3-1-2-4-8(7)10-6-11/h1-5H,6H2
InChIKeyHTFHGYKWRJFENB-UHFFFAOYSA-N
MW166.61 g/mol
LogP0.47
Rot. Bonds

About 3-chloro-2H-quinazoline

3-chloro-2H-quinazoline (PubChem CID 142717124) has the molecular formula C8H7ClN2 and a molecular weight of 166.61 g/mol. Its IUPAC name is 3-chloro-2H-quinazoline.

Molecular Properties

Compound Name3-chloro-2H-quinazoline
PubChem CID142717124
Molecular FormulaC8H7ClN2
Molecular Weight166.61 g/mol
Exact Mass166.03
IUPAC Name3-chloro-2H-quinazoline
SMILESClN1C=c2ccccc2=NC1
InChIInChI=1S/C8H7ClN2/c9-11-5-7-3-1-2-4-8(7)10-6-11/h1-5H,6H2
InChIKeyHTFHGYKWRJFENB-UHFFFAOYSA-N
XLogP0.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-2H-quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2H-quinazoline?
The IUPAC name of 3-chloro-2H-quinazoline (CID 142717124) is 3-chloro-2H-quinazoline.
What is the SMILES notation for 3-chloro-2H-quinazoline?
The canonical SMILES for 3-chloro-2H-quinazoline is ClN1C=c2ccccc2=NC1.
What is the InChIKey of 3-chloro-2H-quinazoline?
The InChIKey is HTFHGYKWRJFENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2/c9-11-5-7-3-1-2-4-8(7)10-6-11/h1-5H,6H2.
What are the key properties of 3-chloro-2H-quinazoline?
3-chloro-2H-quinazoline has a molecular weight of 166.61 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2H-quinazoline is sourced from PubChem (CID 142717124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).