(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one

C14H11N3O3 — CID 129390666

IUPAC(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1N[C@@H](c2ccccc2)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H11N3O3/c18-14-11-8-10(17(19)20)6-7-12(11)15-13(16-14)9-4-2-1-3-5-9/h1-8,13,15H,(H,16,18)/t13-/m0/s1
InChIKeySNJWCDJROJUGJG-ZDUSSCGKSA-N
MW269.26 g/mol
LogP2.45
Rot. Bonds2

About (2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one

(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 129390666) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID129390666
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1N[C@@H](c2ccccc2)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H11N3O3/c18-14-11-8-10(17(19)20)6-7-12(11)15-13(16-14)9-4-2-1-3-5-9/h1-8,13,15H,(H,16,18)/t13-/m0/s1
InChIKeySNJWCDJROJUGJG-ZDUSSCGKSA-N
XLogP2.45
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
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'}

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Related Compounds

6-nitro-2-pyridin-4-yl-2,3-dihydro-1H-quinazolin-4-one
CID 45113124
6-nitro-2-pyridin-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 2796989
(2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 7176829
6-fluoro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 18403958
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one
CID 172562176
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
6-nitro-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 10064275
5-nitro-2-phenylindene-1,3-dione
CID 12776975
6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine
CID 136834947
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
1-methyl-2-(3-nitrophenyl)-2,3-dihydroquinazolin-4-one
CID 14920471

Frequently Asked Questions

What is the IUPAC name of (2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of (2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one (CID 129390666) is (2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for (2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for (2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one is O=C1N[C@@H](c2ccccc2)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is SNJWCDJROJUGJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-14-11-8-10(17(19)20)6-7-12(11)15-13(16-14)9-4-2-1-3-5-9/h1-8,13,15H,(H,16,18)/t13-/m0/s1.
What are the key properties of (2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one?
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 269.26 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 129390666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).