3-methyl-4-nitro-1,3-diphenylbutan-1-one

C17H17NO3 — CID 14638021

IUPAC3-methyl-4-nitro-1,3-diphenylbutan-1-one
SMILESCC(CC(=O)c1ccccc1)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H17NO3/c1-17(13-18(20)21,15-10-6-3-7-11-15)12-16(19)14-8-4-2-5-9-14/h2-11H,12-13H2,1H3
InChIKeyOTVKSKHTDLWLIA-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.49
Rot. Bonds6

About 3-methyl-4-nitro-1,3-diphenylbutan-1-one

3-methyl-4-nitro-1,3-diphenylbutan-1-one (PubChem CID 14638021) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-methyl-4-nitro-1,3-diphenylbutan-1-one.

Molecular Properties

Compound Name3-methyl-4-nitro-1,3-diphenylbutan-1-one
PubChem CID14638021
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-methyl-4-nitro-1,3-diphenylbutan-1-one
SMILESCC(CC(=O)c1ccccc1)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H17NO3/c1-17(13-18(20)21,15-10-6-3-7-11-15)12-16(19)14-8-4-2-5-9-14/h2-11H,12-13H2,1H3
InChIKeyOTVKSKHTDLWLIA-UHFFFAOYSA-N
XLogP3.49
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590
3,6,6-trimethyl-1,3-diphenylheptan-1-one
CID 102429461
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
(3S)-3-methyl-4-nitro-3-phenylbutanal
CID 121218200
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
sodium;benzoic acid;nitrate
CID 157126281
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one
CID 20642468
4-hydroxy-1,4-diphenylpentan-1-one
CID 10634707
1-chloro-2-nitro-1-phenylethanol
CID 174781178
1,1,2-trinitroethylbenzene
CID 18981522
(1,1-dimethoxy-2-nitroethyl)benzene
CID 822390

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1,3-diphenylbutan-1-one?
The IUPAC name of 3-methyl-4-nitro-1,3-diphenylbutan-1-one (CID 14638021) is 3-methyl-4-nitro-1,3-diphenylbutan-1-one.
What is the SMILES notation for 3-methyl-4-nitro-1,3-diphenylbutan-1-one?
The canonical SMILES for 3-methyl-4-nitro-1,3-diphenylbutan-1-one is CC(CC(=O)c1ccccc1)(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-methyl-4-nitro-1,3-diphenylbutan-1-one?
The InChIKey is OTVKSKHTDLWLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-17(13-18(20)21,15-10-6-3-7-11-15)12-16(19)14-8-4-2-5-9-14/h2-11H,12-13H2,1H3.
What are the key properties of 3-methyl-4-nitro-1,3-diphenylbutan-1-one?
3-methyl-4-nitro-1,3-diphenylbutan-1-one has a molecular weight of 283.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1,3-diphenylbutan-1-one is sourced from PubChem (CID 14638021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).