3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C20H13N3O2 — CID 135464411

IUPAC3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=CC1=Cc2ccccc2OC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H13N3O2/c21-11-15(10-13-9-14-5-1-4-8-18(14)25-12-13)19-22-17-7-3-2-6-16(17)20(24)23-19/h1-10H,12H2,(H,22,23,24)
InChIKeyWHAZUQGGVOEBSI-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.31
Rot. Bonds2

About 3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135464411) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135464411
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=CC1=Cc2ccccc2OC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H13N3O2/c21-11-15(10-13-9-14-5-1-4-8-18(14)25-12-13)19-22-17-7-3-2-6-16(17)20(24)23-19/h1-10H,12H2,(H,22,23,24)
InChIKeyWHAZUQGGVOEBSI-UHFFFAOYSA-N
XLogP3.31
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602634
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 135508694
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 135454464
3-(2-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135408202
(Z)-3-(2-methyl-1H-indol-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822191
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
CID 135782234
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
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103

Frequently Asked Questions

What is the IUPAC name of 3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135464411) is 3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#CC(=CC1=Cc2ccccc2OC1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is WHAZUQGGVOEBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c21-11-15(10-13-9-14-5-1-4-8-18(14)25-12-13)19-22-17-7-3-2-6-16(17)20(24)23-19/h1-10H,12H2,(H,22,23,24).
What are the key properties of 3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 327.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-chromen-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135464411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).