1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one

C17H17NO3 — CID 72747344

IUPAC1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
SMILESCc1ccccc1C(=O)CC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H17NO3/c1-13-7-5-6-10-16(13)17(19)11-15(12-18(20)21)14-8-3-2-4-9-14/h2-10,15H,11-12H2,1H3
InChIKeyCVALJMAFOHTGMQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.63
Rot. Bonds6

About 1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one

1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one (PubChem CID 72747344) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
PubChem CID72747344
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
SMILESCc1ccccc1C(=O)CC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H17NO3/c1-13-7-5-6-10-16(13)17(19)11-15(12-18(20)21)14-8-3-2-4-9-14/h2-10,15H,11-12H2,1H3
InChIKeyCVALJMAFOHTGMQ-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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

(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
CID 146163753
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
CID 132837335
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
(3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one
CID 102582286
(5R)-6-nitro-1,5-diphenylhexan-3-one
CID 132837349
CID 154529602
CID 154529602
trimethyl-(3-nitro-2-phenylpropyl)silane
CID 15526873
(4S)-1-[tert-butyl(dimethyl)silyl]oxy-5-nitro-4-phenylpentan-2-one
CID 135000820
3-methyl-1-(2-methylphenyl)pentan-1-one
CID 62620781
4-nitro-3-phenylbutanal
CID 75046041

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one?
The IUPAC name of 1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one (CID 72747344) is 1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one.
What is the SMILES notation for 1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one?
The canonical SMILES for 1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one is Cc1ccccc1C(=O)CC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one?
The InChIKey is CVALJMAFOHTGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-13-7-5-6-10-16(13)17(19)11-15(12-18(20)21)14-8-3-2-4-9-14/h2-10,15H,11-12H2,1H3.
What are the key properties of 1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one?
1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one has a molecular weight of 283.33 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one is sourced from PubChem (CID 72747344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).