4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide

C21H14N4O4 — CID 136739934

IUPAC4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2c(=O)[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14N4O4/c26-20(13-9-11-14(12-10-13)25(28)29)23-17-7-3-1-5-15(17)19-22-18-8-4-2-6-16(18)21(27)24-19/h1-12H,(H,23,26)(H,22,24,27)
InChIKeyAWKBOEXPTWCRTM-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.75
Rot. Bonds4

About 4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide

4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide (PubChem CID 136739934) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
PubChem CID136739934
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Name4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2c(=O)[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14N4O4/c26-20(13-9-11-14(12-10-13)25(28)29)23-17-7-3-1-5-15(17)19-22-18-8-4-2-6-16(18)21(27)24-19/h1-12H,(H,23,26)(H,22,24,27)
InChIKeyAWKBOEXPTWCRTM-UHFFFAOYSA-N
XLogP3.75
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-chloro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 135995875
4-hydrazinyl-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 135794633
5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434268
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide
CID 3993639
2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one
CID 168514605
2-(2-iodo-3-nitrophenyl)-3H-quinazolin-4-one
CID 168552944
4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 172877530
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-cyanobenzamide
CID 739930
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6012174
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide?
The IUPAC name of 4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide (CID 136739934) is 4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide is O=C(Nc1ccccc1-c1nc2ccccc2c(=O)[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide?
The InChIKey is AWKBOEXPTWCRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4/c26-20(13-9-11-14(12-10-13)25(28)29)23-17-7-3-1-5-15(17)19-22-18-8-4-2-6-16(18)21(27)24-19/h1-12H,(H,23,26)(H,22,24,27).
What are the key properties of 4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide?
4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide has a molecular weight of 386.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide is sourced from PubChem (CID 136739934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).