(3,5-dimethyl-4-nitrophenyl)-phenylmethanone

C15H13NO3 — CID 13265343

IUPAC(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
SMILESCc1cc(C(=O)c2ccccc2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO3/c1-10-8-13(9-11(2)14(10)16(18)19)15(17)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyQCSSZKKNSZCRRB-UHFFFAOYSA-N
MW255.27 g/mol
LogP3.44
Rot. Bonds3

About (3,5-dimethyl-4-nitrophenyl)-phenylmethanone

(3,5-dimethyl-4-nitrophenyl)-phenylmethanone (PubChem CID 13265343) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3,5-dimethyl-4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
PubChem CID13265343
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
SMILESCc1cc(C(=O)c2ccccc2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO3/c1-10-8-13(9-11(2)14(10)16(18)19)15(17)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyQCSSZKKNSZCRRB-UHFFFAOYSA-N
XLogP3.44
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 53.44
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

phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone
CID 157134053
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
CID 157499706
(3-bromo-5-nitrophenyl)-phenylmethanone
CID 71285821
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-nitrophenyl)-phenylmethanone?
The IUPAC name of (3,5-dimethyl-4-nitrophenyl)-phenylmethanone (CID 13265343) is (3,5-dimethyl-4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for (3,5-dimethyl-4-nitrophenyl)-phenylmethanone?
The canonical SMILES for (3,5-dimethyl-4-nitrophenyl)-phenylmethanone is Cc1cc(C(=O)c2ccccc2)cc(C)c1[N+](=O)[O-].
What is the InChIKey of (3,5-dimethyl-4-nitrophenyl)-phenylmethanone?
The InChIKey is QCSSZKKNSZCRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-10-8-13(9-11(2)14(10)16(18)19)15(17)12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of (3,5-dimethyl-4-nitrophenyl)-phenylmethanone?
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone has a molecular weight of 255.27 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 13265343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).