2-(3-methoxy-4-nitrophenyl)-1-phenylethanone

C15H13NO4 — CID 63676279

IUPAC2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
SMILESCOc1cc(CC(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4/c1-20-15-10-11(7-8-13(15)16(18)19)9-14(17)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyKGVPYKVSVWHMJU-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.03
Rot. Bonds5

About 2-(3-methoxy-4-nitrophenyl)-1-phenylethanone

2-(3-methoxy-4-nitrophenyl)-1-phenylethanone (PubChem CID 63676279) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitrophenyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
PubChem CID63676279
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
SMILESCOc1cc(CC(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4/c1-20-15-10-11(7-8-13(15)16(18)19)9-14(17)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyKGVPYKVSVWHMJU-UHFFFAOYSA-N
XLogP3.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.03
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

(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
2-(3-methoxy-4-nitrophenyl)-N-methyl-1-phenylethanamine
CID 63675720
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
CID 104783510
2-(2-methoxyphenyl)-1-(3-methyl-4-nitrophenyl)ethanone
CID 61079721
2-(3-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 62505653

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitrophenyl)-1-phenylethanone?
The IUPAC name of 2-(3-methoxy-4-nitrophenyl)-1-phenylethanone (CID 63676279) is 2-(3-methoxy-4-nitrophenyl)-1-phenylethanone.
What is the SMILES notation for 2-(3-methoxy-4-nitrophenyl)-1-phenylethanone?
The canonical SMILES for 2-(3-methoxy-4-nitrophenyl)-1-phenylethanone is COc1cc(CC(=O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitrophenyl)-1-phenylethanone?
The InChIKey is KGVPYKVSVWHMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-20-15-10-11(7-8-13(15)16(18)19)9-14(17)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3.
What are the key properties of 2-(3-methoxy-4-nitrophenyl)-1-phenylethanone?
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone has a molecular weight of 271.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitrophenyl)-1-phenylethanone is sourced from PubChem (CID 63676279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).