2-(chloromethyl)-8aH-quinazoline

C9H7ClN2 — CID 163852026

IUPAC2-(chloromethyl)-8aH-quinazoline
SMILESClCC1=NC2C=CC=C=C2C=N1
InChIInChI=1S/C9H7ClN2/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-2,4,6,8H,5H2
InChIKeyOVEMEGJSQRQYHK-UHFFFAOYSA-N
MW178.62 g/mol
LogP1.73
Rot. Bonds1

About 2-(chloromethyl)-8aH-quinazoline

2-(chloromethyl)-8aH-quinazoline (PubChem CID 163852026) has the molecular formula C9H7ClN2 and a molecular weight of 178.62 g/mol. Its IUPAC name is 2-(chloromethyl)-8aH-quinazoline.

Molecular Properties

Compound Name2-(chloromethyl)-8aH-quinazoline
PubChem CID163852026
Molecular FormulaC9H7ClN2
Molecular Weight178.62 g/mol
Exact Mass178.03
IUPAC Name2-(chloromethyl)-8aH-quinazoline
SMILESClCC1=NC2C=CC=C=C2C=N1
InChIInChI=1S/C9H7ClN2/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-2,4,6,8H,5H2
InChIKeyOVEMEGJSQRQYHK-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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 2-(chloromethyl)-8aH-quinazoline?
The IUPAC name of 2-(chloromethyl)-8aH-quinazoline (CID 163852026) is 2-(chloromethyl)-8aH-quinazoline.
What is the SMILES notation for 2-(chloromethyl)-8aH-quinazoline?
The canonical SMILES for 2-(chloromethyl)-8aH-quinazoline is ClCC1=NC2C=CC=C=C2C=N1.
What is the InChIKey of 2-(chloromethyl)-8aH-quinazoline?
The InChIKey is OVEMEGJSQRQYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-2,4,6,8H,5H2.
What are the key properties of 2-(chloromethyl)-8aH-quinazoline?
2-(chloromethyl)-8aH-quinazoline has a molecular weight of 178.62 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-8aH-quinazoline is sourced from PubChem (CID 163852026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).