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

C17H10N4O4 — CID 135544459

IUPAC3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H10N4O4/c18-9-11(7-10-5-6-15(22)14(8-10)21(24)25)16-19-13-4-2-1-3-12(13)17(23)20-16/h1-8,22H,(H,19,20,23)
InChIKeyPYUQKLVTBIRXKR-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.60
Rot. Bonds3

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

3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135544459) has the molecular formula C17H10N4O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135544459
Molecular FormulaC17H10N4O4
Molecular Weight334.29 g/mol
Exact Mass334.07
IUPAC Name3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H10N4O4/c18-9-11(7-10-5-6-15(22)14(8-10)21(24)25)16-19-13-4-2-1-3-12(13)17(23)20-16/h1-8,22H,(H,19,20,23)
InChIKeyPYUQKLVTBIRXKR-UHFFFAOYSA-N
XLogP2.60
TPSA132.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
3-(2-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135408202
2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 135420594
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(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
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602634
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
(Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 137171872
7-chloro-2-[(Z)-1-chloro-2-(4-hydroxy-3-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135809716

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135544459) is 3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is PYUQKLVTBIRXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O4/c18-9-11(7-10-5-6-15(22)14(8-10)21(24)25)16-19-13-4-2-1-3-12(13)17(23)20-16/h1-8,22H,(H,19,20,23).
What are the key properties of 3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 334.29 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135544459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).