2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one

C18H13NO4 — CID 591854

IUPAC2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=CCC=C1c1ccccc1
InChIInChI=1S/C18H13NO4/c20-18-16(13-5-2-1-3-6-13)7-4-8-17(23-18)14-9-11-15(12-10-14)19(21)22/h1-3,5-12H,4H2
InChIKeyDUYKAWKCSZNCDB-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.97
Rot. Bonds3

About 2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one

2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one (PubChem CID 591854) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one
PubChem CID591854
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=CCC=C1c1ccccc1
InChIInChI=1S/C18H13NO4/c20-18-16(13-5-2-1-3-6-13)7-4-8-17(23-18)14-9-11-15(12-10-14)19(21)22/h1-3,5-12H,4H2
InChIKeyDUYKAWKCSZNCDB-UHFFFAOYSA-N
XLogP3.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.97
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'}

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Related Compounds

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CID 2936939
formaldehyde;bis(1-nitro-4-phenylbenzene)
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bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
3-(4-nitrophenyl)-1,4-benzodioxine
CID 2320216
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
azane;nitrobenzene
CID 23197461
azanium nitrobenzene
CID 22989049
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one?
The IUPAC name of 2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one (CID 591854) is 2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one.
What is the SMILES notation for 2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one?
The canonical SMILES for 2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one is O=C1OC(c2ccc([N+](=O)[O-])cc2)=CCC=C1c1ccccc1.
What is the InChIKey of 2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one?
The InChIKey is DUYKAWKCSZNCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c20-18-16(13-5-2-1-3-6-13)7-4-8-17(23-18)14-9-11-15(12-10-14)19(21)22/h1-3,5-12H,4H2.
What are the key properties of 2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one?
2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one has a molecular weight of 307.31 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one is sourced from PubChem (CID 591854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).