N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide

C22H16N4O4 — CID 7294906

IUPACN-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H16N4O4/c1-14-23-20-5-3-2-4-19(20)22(28)25(14)17-12-8-16(9-13-17)24-21(27)15-6-10-18(11-7-15)26(29)30/h2-13H,1H3,(H,24,27)
InChIKeySXQNNUGLDFRUTD-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.85
Rot. Bonds4

About N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide

N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide (PubChem CID 7294906) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide
PubChem CID7294906
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC NameN-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H16N4O4/c1-14-23-20-5-3-2-4-19(20)22(28)25(14)17-12-8-16(9-13-17)24-21(27)15-6-10-18(11-7-15)26(29)30/h2-13H,1H3,(H,24,27)
InChIKeySXQNNUGLDFRUTD-UHFFFAOYSA-N
XLogP3.85
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide (CID 7294906) is N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide is Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide?
The InChIKey is SXQNNUGLDFRUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-14-23-20-5-3-2-4-19(20)22(28)25(14)17-12-8-16(9-13-17)24-21(27)15-6-10-18(11-7-15)26(29)30/h2-13H,1H3,(H,24,27).
What are the key properties of N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide?
N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide has a molecular weight of 400.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 7294906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).