2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile

C17H8Cl3N3O — CID 135508694

IUPAC2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1c(Cl)ccc(Cl)c1Cl)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H8Cl3N3O/c18-12-5-6-13(19)15(20)11(12)7-9(8-21)16-22-14-4-2-1-3-10(14)17(24)23-16/h1-7H,(H,22,23,24)
InChIKeyHKFBXGCTNICFFM-UHFFFAOYSA-N
MW376.63 g/mol
LogP4.95
Rot. Bonds2

About 2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile

2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile (PubChem CID 135508694) has the molecular formula C17H8Cl3N3O and a molecular weight of 376.63 g/mol. Its IUPAC name is 2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
PubChem CID135508694
Molecular FormulaC17H8Cl3N3O
Molecular Weight376.63 g/mol
Exact Mass374.97
IUPAC Name2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1c(Cl)ccc(Cl)c1Cl)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H8Cl3N3O/c18-12-5-6-13(19)15(20)11(12)7-9(8-21)16-22-14-4-2-1-3-10(14)17(24)23-16/h1-7H,(H,22,23,24)
InChIKeyHKFBXGCTNICFFM-UHFFFAOYSA-N
XLogP4.95
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454440
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
(E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135990495
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(Z)-3-(2-methyl-1H-indol-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822191
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 135454464
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602634
3-[5-(4-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135525960
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135782248

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile (CID 135508694) is 2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile is N#CC(=Cc1c(Cl)ccc(Cl)c1Cl)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile?
The InChIKey is HKFBXGCTNICFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3N3O/c18-12-5-6-13(19)15(20)11(12)7-9(8-21)16-22-14-4-2-1-3-10(14)17(24)23-16/h1-7H,(H,22,23,24).
What are the key properties of 2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile?
2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile has a molecular weight of 376.63 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 135508694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).