(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone

C15H11NO4 — CID 14468067

IUPAC(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)C1OC1c1ccccc1
InChIInChI=1S/C15H11NO4/c17-13(11-7-4-8-12(9-11)16(18)19)15-14(20-15)10-5-2-1-3-6-10/h1-9,14-15H
InChIKeyHZMFSONKKQRYBK-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.92
Rot. Bonds4

About (3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone

(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone (PubChem CID 14468067) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
PubChem CID14468067
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)C1OC1c1ccccc1
InChIInChI=1S/C15H11NO4/c17-13(11-7-4-8-12(9-11)16(18)19)15-14(20-15)10-5-2-1-3-6-10/h1-9,14-15H
InChIKeyHZMFSONKKQRYBK-UHFFFAOYSA-N
XLogP2.92
TPSA72.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
3-[(2R)-3-(3-carboxybenzoyl)oxiran-2-yl]benzoic acid
CID 58757427
naphthalen-2-yl-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 10355976
[4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone
CID 172965175
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
CID 23458570
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98552270
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
benzamide;3-nitrobenzoic acid
CID 139144379
2-(3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 134965880

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone?
The IUPAC name of (3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone (CID 14468067) is (3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone.
What is the SMILES notation for (3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone?
The canonical SMILES for (3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone is O=C(c1cccc([N+](=O)[O-])c1)C1OC1c1ccccc1.
What is the InChIKey of (3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone?
The InChIKey is HZMFSONKKQRYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c17-13(11-7-4-8-12(9-11)16(18)19)15-14(20-15)10-5-2-1-3-6-10/h1-9,14-15H.
What are the key properties of (3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone?
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone has a molecular weight of 269.26 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone is sourced from PubChem (CID 14468067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).