(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one

C14H10N2O4 — CID 52515478

IUPAC(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc([N+](=O)[O-])ccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C14H10N2O4/c17-14-13(9-4-2-1-3-5-9)20-12-7-6-10(16(18)19)8-11(12)15-14/h1-8,13H,(H,15,17)/t13-/m1/s1
InChIKeyRMPWSUXKVXKBHS-CYBMUJFWSA-N
MW270.24 g/mol
LogP2.67
Rot. Bonds2

About (2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one

(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one (PubChem CID 52515478) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is (2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
PubChem CID52515478
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc([N+](=O)[O-])ccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C14H10N2O4/c17-14-13(9-4-2-1-3-5-9)20-12-7-6-10(16(18)19)8-11(12)15-14/h1-8,13H,(H,15,17)/t13-/m1/s1
InChIKeyRMPWSUXKVXKBHS-CYBMUJFWSA-N
XLogP2.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
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

(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 15430149
6-nitro-2-phenyl-4H-1,3-benzodioxine
CID 45117140
CID 70102641
CID 70102641
methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate
CID 28561226
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
3-(4-nitrophenyl)-1,3-dihydroindol-2-one
CID 112758281
(5S)-2-cyclopropylimino-5-phenyl-1,3-oxazolidin-4-one
CID 135564991
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 170748803
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione
CID 3722645

Frequently Asked Questions

What is the IUPAC name of (2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one (CID 52515478) is (2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one is O=C1Nc2cc([N+](=O)[O-])ccc2O[C@@H]1c1ccccc1.
What is the InChIKey of (2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one?
The InChIKey is RMPWSUXKVXKBHS-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-14-13(9-4-2-1-3-5-9)20-12-7-6-10(16(18)19)8-11(12)15-14/h1-8,13H,(H,15,17)/t13-/m1/s1.
What are the key properties of (2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one?
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one has a molecular weight of 270.24 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 52515478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).