2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one

C12H13ClN2O2 — CID 56971736

IUPAC2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
SMILESC=CCN1C(=O)c2ccc(OC)cc2NC1Cl
InChIInChI=1S/C12H13ClN2O2/c1-3-6-15-11(16)9-5-4-8(17-2)7-10(9)14-12(15)13/h3-5,7,12,14H,1,6H2,2H3
InChIKeyJUBMEWJDCVBDFC-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.27
Rot. Bonds3

About 2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one

2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one (PubChem CID 56971736) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
PubChem CID56971736
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
SMILESC=CCN1C(=O)c2ccc(OC)cc2NC1Cl
InChIInChI=1S/C12H13ClN2O2/c1-3-6-15-11(16)9-5-4-8(17-2)7-10(9)14-12(15)13/h3-5,7,12,14H,1,6H2,2H3
InChIKeyJUBMEWJDCVBDFC-UHFFFAOYSA-N
XLogP2.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 92787600
2,4-dichloro-7-methoxy-1,2-dihydroquinoline
CID 129195506
(2R)-2-[2-bromo-4-(2-hydroxyethoxy)phenyl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
CID 30098070
3-prop-2-enyl-2-pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 42915048
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
8-methoxy-2-prop-2-enyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 22904998
2-[4-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
CID 54780086
3-benzyl-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 563542
(3aR,6aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124798377
2-[4-[(2R)-4-oxo-3-prop-2-enyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 26638727
4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460295
2-[3-(2-ethoxyethoxy)phenyl]-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
CID 54779538

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one (CID 56971736) is 2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one is C=CCN1C(=O)c2ccc(OC)cc2NC1Cl.
What is the InChIKey of 2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one?
The InChIKey is JUBMEWJDCVBDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-6-15-11(16)9-5-4-8(17-2)7-10(9)14-12(15)13/h3-5,7,12,14H,1,6H2,2H3.
What are the key properties of 2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one?
2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one has a molecular weight of 252.70 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methoxy-3-prop-2-enyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 56971736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).