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

C16H10N4O5 — CID 135441720

IUPAC6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H10N4O5/c21-16-13-9-12(20(24)25)6-7-14(13)17-15(18-16)8-3-10-1-4-11(5-2-10)19(22)23/h1-9H,(H,17,18,21)/b8-3+
InChIKeyUMASYSCVENODRV-FPYGCLRLSA-N
MW338.28 g/mol
LogP2.91
Rot. Bonds4

About 6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one

6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one (PubChem CID 135441720) has the molecular formula C16H10N4O5 and a molecular weight of 338.28 g/mol. Its IUPAC name is 6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
PubChem CID135441720
Molecular FormulaC16H10N4O5
Molecular Weight338.28 g/mol
Exact Mass338.07
IUPAC Name6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H10N4O5/c21-16-13-9-12(20(24)25)6-7-14(13)17-15(18-16)8-3-10-1-4-11(5-2-10)19(22)23/h1-9H,(H,17,18,21)/b8-3+
InChIKeyUMASYSCVENODRV-FPYGCLRLSA-N
XLogP2.91
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135446762
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one
CID 135470796
2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one
CID 135932530
6-nitro-2-[(Z)-2-phenylethenyl]-1H-benzimidazole
CID 92970296
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529
2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one
CID 135847219
5-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
CID 39354303
2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one
CID 158744386
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
2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
CID 71966072
4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile
CID 135738534

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one (CID 135441720) is 6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one is O=c1[nH]c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is UMASYSCVENODRV-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H10N4O5/c21-16-13-9-12(20(24)25)6-7-14(13)17-15(18-16)8-3-10-1-4-11(5-2-10)19(22)23/h1-9H,(H,17,18,21)/b8-3+.
What are the key properties of 6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one?
6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one has a molecular weight of 338.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135441720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).