2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C9H11ClN2O — CID 135449002

IUPAC2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCl)nc2c1CCCC2
InChIInChI=1S/C9H11ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-5H2,(H,11,12,13)
InChIKeyYOEVSDYLLYABRV-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.39
Rot. Bonds1

About 2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135449002) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135449002
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCl)nc2c1CCCC2
InChIInChI=1S/C9H11ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-5H2,(H,11,12,13)
InChIKeyYOEVSDYLLYABRV-UHFFFAOYSA-N
XLogP1.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.39
H-Bond Donors ≤ 51
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)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135449002) is 2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(CCl)nc2c1CCCC2.
What is the InChIKey of 2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is YOEVSDYLLYABRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-5H2,(H,11,12,13).
What are the key properties of 2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 198.65 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135449002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).