1-(2-nitro-6-phenoxyphenyl)propan-1-one

C15H13NO4 — CID 174888604

IUPAC1-(2-nitro-6-phenoxyphenyl)propan-1-one
SMILESCCC(=O)c1c(Oc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4/c1-2-13(17)15-12(16(18)19)9-6-10-14(15)20-11-7-4-3-5-8-11/h3-10H,2H2,1H3
InChIKeyNKAYDCCGIPAXHX-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.98
Rot. Bonds5

About 1-(2-nitro-6-phenoxyphenyl)propan-1-one

1-(2-nitro-6-phenoxyphenyl)propan-1-one (PubChem CID 174888604) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-(2-nitro-6-phenoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-nitro-6-phenoxyphenyl)propan-1-one
PubChem CID174888604
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name1-(2-nitro-6-phenoxyphenyl)propan-1-one
SMILESCCC(=O)c1c(Oc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4/c1-2-13(17)15-12(16(18)19)9-6-10-14(15)20-11-7-4-3-5-8-11/h3-10H,2H2,1H3
InChIKeyNKAYDCCGIPAXHX-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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

1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one
CID 104831813
(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7794848
N-methyl-2-nitro-N-(2-phenoxyphenyl)benzamide
CID 60606388
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
2-nitro-N-[(2-phenoxyphenyl)methyl]benzamide
CID 60599991
2-nitro-6-octadecoxybenzoic acid
CID 68844040
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342080
propyl 3-nitro-4-phenoxybenzoate
CID 59878183
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate
CID 137370231

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-6-phenoxyphenyl)propan-1-one?
The IUPAC name of 1-(2-nitro-6-phenoxyphenyl)propan-1-one (CID 174888604) is 1-(2-nitro-6-phenoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2-nitro-6-phenoxyphenyl)propan-1-one?
The canonical SMILES for 1-(2-nitro-6-phenoxyphenyl)propan-1-one is CCC(=O)c1c(Oc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitro-6-phenoxyphenyl)propan-1-one?
The InChIKey is NKAYDCCGIPAXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-2-13(17)15-12(16(18)19)9-6-10-14(15)20-11-7-4-3-5-8-11/h3-10H,2H2,1H3.
What are the key properties of 1-(2-nitro-6-phenoxyphenyl)propan-1-one?
1-(2-nitro-6-phenoxyphenyl)propan-1-one has a molecular weight of 271.27 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-6-phenoxyphenyl)propan-1-one is sourced from PubChem (CID 174888604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).