2-(chloromethyl)-4aH-quinazolin-4-one

C9H7ClN2O — CID 73242965

IUPAC2-(chloromethyl)-4aH-quinazolin-4-one
SMILESO=C1N=C(CCl)N=C2C=CC=CC12
InChIInChI=1S/C9H7ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4,6H,5H2
InChIKeyOOGHHEBZARIDQP-UHFFFAOYSA-N
MW194.62 g/mol
LogP1.35
Rot. Bonds1

About 2-(chloromethyl)-4aH-quinazolin-4-one

2-(chloromethyl)-4aH-quinazolin-4-one (PubChem CID 73242965) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 2-(chloromethyl)-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-4aH-quinazolin-4-one
PubChem CID73242965
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name2-(chloromethyl)-4aH-quinazolin-4-one
SMILESO=C1N=C(CCl)N=C2C=CC=CC12
InChIInChI=1S/C9H7ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4,6H,5H2
InChIKeyOOGHHEBZARIDQP-UHFFFAOYSA-N
XLogP1.35
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-5-iodo-4(4aH)-quinazolinone
CID 374002
2-chloro-7-fluoro-4aH-quinazolin-4-one
CID 71302517
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
2,7-dichloro-6-fluoro-4aH-quinazolin-4-one
CID 72256640
2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73882502
7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 75216199
5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 77218590
6-fluoro-2-methyl-4aH-quinazolin-4-one
CID 91668361
6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 138059330
4aH-quinazolin-4-one
CID 57015225
2-methyl-4aH-quinazolin-4-one
CID 57310190
6-bromo-2-chloro-4aH-quinazolin-4-one
CID 71651008

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4aH-quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-4aH-quinazolin-4-one (CID 73242965) is 2-(chloromethyl)-4aH-quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-4aH-quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-4aH-quinazolin-4-one is O=C1N=C(CCl)N=C2C=CC=CC12.
What is the InChIKey of 2-(chloromethyl)-4aH-quinazolin-4-one?
The InChIKey is OOGHHEBZARIDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4,6H,5H2.
What are the key properties of 2-(chloromethyl)-4aH-quinazolin-4-one?
2-(chloromethyl)-4aH-quinazolin-4-one has a molecular weight of 194.62 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4aH-quinazolin-4-one is sourced from PubChem (CID 73242965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).