N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide

C21H15ClN4O4 — CID 4919434

IUPACN-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1ncc2c(n1)CC(c1cccc(Cl)c1)CC2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClN4O4/c22-15-3-1-2-13(8-15)14-9-18-17(19(27)10-14)11-23-21(24-18)25-20(28)12-4-6-16(7-5-12)26(29)30/h1-8,11,14H,9-10H2,(H,23,24,25,28)
InChIKeyJLCUUGVEGINDPP-UHFFFAOYSA-N
MW422.83 g/mol
LogP4.20
Rot. Bonds4

About N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide

N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide (PubChem CID 4919434) has the molecular formula C21H15ClN4O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
PubChem CID4919434
Molecular FormulaC21H15ClN4O4
Molecular Weight422.83 g/mol
Exact Mass422.08
IUPAC NameN-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1ncc2c(n1)CC(c1cccc(Cl)c1)CC2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClN4O4/c22-15-3-1-2-13(8-15)14-9-18-17(19(27)10-14)11-23-21(24-18)25-20(28)12-4-6-16(7-5-12)26(29)30/h1-8,11,14H,9-10H2,(H,23,24,25,28)
InChIKeyJLCUUGVEGINDPP-UHFFFAOYSA-N
XLogP4.20
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 54.20
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

N-[(7R)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
CID 1423115
4-nitro-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 1424137
3-chloro-N-[(7R)-5-oxo-7-phenyl-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2016919
N-[(7R)-7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]cyclopropanecarboxamide
CID 7354491
7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 17168355
N-[(7S)-7-(4-tert-butylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2044089
3-methyl-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2026558
(7S)-7-(3-chlorophenyl)-2-[[(2S)-oxolan-2-yl]methylamino]-7,8-dihydro-6H-quinazolin-5-one
CID 2040784
N-[(7R)-7-(3,4-dimethoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-3-methylbenzamide
CID 2021715
2-methyl-N-[(7S)-5-oxo-7-phenyl-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 7354569
2-chloro-N-[(7R)-5-oxo-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 40968935
(7R)-7-(3-chlorophenyl)-2-morpholin-4-yl-7,8-dihydro-6H-quinazolin-5-one
CID 7174856

Frequently Asked Questions

What is the IUPAC name of N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide (CID 4919434) is N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide is O=C(Nc1ncc2c(n1)CC(c1cccc(Cl)c1)CC2=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide?
The InChIKey is JLCUUGVEGINDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4/c22-15-3-1-2-13(8-15)14-9-18-17(19(27)10-14)11-23-21(24-18)25-20(28)12-4-6-16(7-5-12)26(29)30/h1-8,11,14H,9-10H2,(H,23,24,25,28).
What are the key properties of N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide?
N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide has a molecular weight of 422.83 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 4919434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).