1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one

C13H15ClN2O — CID 103065853

IUPAC1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one
SMILESC=C(CCl)CN1C(=O)N(C)Cc2ccccc21
InChIInChI=1S/C13H15ClN2O/c1-10(7-14)8-16-12-6-4-3-5-11(12)9-15(2)13(16)17/h3-6H,1,7-9H2,2H3
InChIKeyFBGUHIWAWHQEEY-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.85
Rot. Bonds3

About 1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one

1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one (PubChem CID 103065853) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one
PubChem CID103065853
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one
SMILESC=C(CCl)CN1C(=O)N(C)Cc2ccccc21
InChIInChI=1S/C13H15ClN2O/c1-10(7-14)8-16-12-6-4-3-5-11(12)9-15(2)13(16)17/h3-6H,1,7-9H2,2H3
InChIKeyFBGUHIWAWHQEEY-UHFFFAOYSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetaldehyde
CID 82009959
1-[(4-iodophenyl)methyl]-3-methyl-4H-quinazolin-2-one
CID 82009512
1-(3-amino-2-hydroxypropyl)-3-methyl-4H-quinazolin-2-one
CID 82006279
3-methyl-1-[2-oxo-2-(oxolan-3-yl)ethyl]-4H-quinazolin-2-one
CID 104751611
tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate
CID 116662774
1-(3,3-diethoxypropyl)-3-methyl-4H-quinazolin-2-one
CID 82010171
N-[(3R,4R)-4-hydroxyoxan-3-yl]-2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetamide
CID 91759909
(3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 72857568
1-[3-methoxy-2-(propylamino)propyl]-3-methyl-4H-quinazolin-2-one
CID 107506387
1-(5-amino-4,4-dimethylpentyl)-3-methyl-4H-quinazolin-2-one
CID 82007450
1-(2-amino-3-methylpentyl)-3-methyl-4H-quinazolin-2-one
CID 82006387
1-[(3-bromothiophen-2-yl)methyl]-3-methyl-4H-quinazolin-2-one
CID 82009150

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one?
The IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one (CID 103065853) is 1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one.
What is the SMILES notation for 1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one?
The canonical SMILES for 1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one is C=C(CCl)CN1C(=O)N(C)Cc2ccccc21.
What is the InChIKey of 1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one?
The InChIKey is FBGUHIWAWHQEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-10(7-14)8-16-12-6-4-3-5-11(12)9-15(2)13(16)17/h3-6H,1,7-9H2,2H3.
What are the key properties of 1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one?
1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one has a molecular weight of 250.73 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one is sourced from PubChem (CID 103065853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).