2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one

C18H16N4O3 — CID 135847219

IUPAC2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one
SMILESCN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O3/c1-21(2)15-9-7-12(11-16(15)22(24)25)8-10-17-19-14-6-4-3-5-13(14)18(23)20-17/h3-11H,1-2H3,(H,19,20,23)/b10-8+
InChIKeyWZARJHUORXAWOS-CSKARUKUSA-N
MW336.35 g/mol
LogP3.07
Rot. Bonds4

About 2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one

2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one (PubChem CID 135847219) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one
PubChem CID135847219
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one
SMILESCN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O3/c1-21(2)15-9-7-12(11-16(15)22(24)25)8-10-17-19-14-6-4-3-5-13(14)18(23)20-17/h3-11H,1-2H3,(H,19,20,23)/b10-8+
InChIKeyWZARJHUORXAWOS-CSKARUKUSA-N
XLogP3.07
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135446762
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one
CID 136721364
6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3111770
2-[2-(4-ethylphenyl)ethenyl]-3H-quinazolin-4-one
CID 135517947
6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135441720
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one
CID 135470796
2-[2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135413589
2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891490
3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile
CID 135830252
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
2-[(E)-2-(2-nitrophenyl)ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137239083

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one (CID 135847219) is 2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one is CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one?
The InChIKey is WZARJHUORXAWOS-CSKARUKUSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-21(2)15-9-7-12(11-16(15)22(24)25)8-10-17-19-14-6-4-3-5-13(14)18(23)20-17/h3-11H,1-2H3,(H,19,20,23)/b10-8+.
What are the key properties of 2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one?
2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one has a molecular weight of 336.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135847219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).