6-chloro-2-cyclohexylimino-6H-quinazolin-4-one

C14H16ClN3O — CID 136995848

IUPAC6-chloro-2-cyclohexylimino-6H-quinazolin-4-one
SMILESO=C1N/C(=N/C2CCCCC2)N=C2C=CC(Cl)C=C12
InChIInChI=1S/C14H16ClN3O/c15-9-6-7-12-11(8-9)13(19)18-14(17-12)16-10-4-2-1-3-5-10/h6-10H,1-5H2,(H,16,18,19)
InChIKeyJFRSCSDBLVHSJG-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.35
Rot. Bonds1

About 6-chloro-2-cyclohexylimino-6H-quinazolin-4-one

6-chloro-2-cyclohexylimino-6H-quinazolin-4-one (PubChem CID 136995848) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 6-chloro-2-cyclohexylimino-6H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-cyclohexylimino-6H-quinazolin-4-one
PubChem CID136995848
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name6-chloro-2-cyclohexylimino-6H-quinazolin-4-one
SMILESO=C1N/C(=N/C2CCCCC2)N=C2C=CC(Cl)C=C12
InChIInChI=1S/C14H16ClN3O/c15-9-6-7-12-11(8-9)13(19)18-14(17-12)16-10-4-2-1-3-5-10/h6-10H,1-5H2,(H,16,18,19)
InChIKeyJFRSCSDBLVHSJG-UHFFFAOYSA-N
XLogP2.35
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one
CID 178188763
6-chloro-2-(chloromethyl)-6H-quinolin-4-one
CID 73403338
6-chloro-4-oxo-6H-quinazoline-2-carboxylic acid
CID 74010932
3-cyclohexylimino-1H-indol-2-one
CID 135536870
2-cyclohexylimino-1,3-thiazolidin-4-one
CID 135416648
2-cyclohexyliminocyclohexan-1-one
CID 154158221
3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one
CID 167996720
6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one
CID 156591367
(5E)-5-[(2-chlorophenyl)methylidene]-2-cyclopentylimino-1,3-thiazolidin-4-one
CID 136857975
N-cyclohexylcyclododecanimine
CID 12713305
5-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one;ethane
CID 143468064
2-cycloheptylimino-5-ethyl-1,3-thiazolidin-4-one
CID 135414360

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclohexylimino-6H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-cyclohexylimino-6H-quinazolin-4-one (CID 136995848) is 6-chloro-2-cyclohexylimino-6H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-cyclohexylimino-6H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-cyclohexylimino-6H-quinazolin-4-one is O=C1N/C(=N/C2CCCCC2)N=C2C=CC(Cl)C=C12.
What is the InChIKey of 6-chloro-2-cyclohexylimino-6H-quinazolin-4-one?
The InChIKey is JFRSCSDBLVHSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c15-9-6-7-12-11(8-9)13(19)18-14(17-12)16-10-4-2-1-3-5-10/h6-10H,1-5H2,(H,16,18,19).
What are the key properties of 6-chloro-2-cyclohexylimino-6H-quinazolin-4-one?
6-chloro-2-cyclohexylimino-6H-quinazolin-4-one has a molecular weight of 277.75 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclohexylimino-6H-quinazolin-4-one is sourced from PubChem (CID 136995848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).