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

C20H13N3O3 — CID 135470796

IUPAC2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C20H13N3O3/c24-20-17-11-14-3-1-2-4-15(14)12-18(17)21-19(22-20)10-7-13-5-8-16(9-6-13)23(25)26/h1-12H,(H,21,22,24)/b10-7+
InChIKeyYYPPVFMFCPGXKL-JXMROGBWSA-N
MW343.34 g/mol
LogP4.15
Rot. Bonds3

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

2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one (PubChem CID 135470796) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one
PubChem CID135470796
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C20H13N3O3/c24-20-17-11-14-3-1-2-4-15(14)12-18(17)21-19(22-20)10-7-13-5-8-16(9-6-13)23(25)26/h1-12H,(H,21,22,24)/b10-7+
InChIKeyYYPPVFMFCPGXKL-JXMROGBWSA-N
XLogP4.15
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135446762
6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135441720
6-nitro-2-[(Z)-2-phenylethenyl]-1H-benzimidazole
CID 92970296
2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one
CID 135847219
2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one
CID 135932530
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one
CID 136601982
5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
CID 39354303
2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
CID 71966072
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
2-[2-(4-ethylphenyl)ethenyl]-3H-quinazolin-4-one
CID 135517947
10-[(E)-2-(4-nitrophenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8586390
4-hydroxy-5-nitro-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
CID 126352446

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one (CID 135470796) is 2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one is O=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2cc3ccccc3cc12.
What is the InChIKey of 2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one?
The InChIKey is YYPPVFMFCPGXKL-JXMROGBWSA-N. The full InChI is InChI=1S/C20H13N3O3/c24-20-17-11-14-3-1-2-4-15(14)12-18(17)21-19(22-20)10-7-13-5-8-16(9-6-13)23(25)26/h1-12H,(H,21,22,24)/b10-7+.
What are the key properties of 2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one?
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one has a molecular weight of 343.34 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one is sourced from PubChem (CID 135470796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).