(3,4-dimethylphenyl)-(3-nitrophenyl)methanone

C15H13NO3 — CID 3084858

IUPAC(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H13NO3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18)19/h3-9H,1-2H3
InChIKeyNBDNYHATMBDUEB-UHFFFAOYSA-N
MW255.27 g/mol
LogP3.44
Rot. Bonds3

About (3,4-dimethylphenyl)-(3-nitrophenyl)methanone

(3,4-dimethylphenyl)-(3-nitrophenyl)methanone (PubChem CID 3084858) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
PubChem CID3084858
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H13NO3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18)19/h3-9H,1-2H3
InChIKeyNBDNYHATMBDUEB-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

4-(3-nitrobenzoyl)benzoic acid
CID 803392
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione
CID 1034979
4-(3-nitrobenzoyl)phthalate
CID 4097482
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
3-nitrobenzoyl iodide
CID 87511250
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(3-nitrophenyl)methanone?
The IUPAC name of (3,4-dimethylphenyl)-(3-nitrophenyl)methanone (CID 3084858) is (3,4-dimethylphenyl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-(3-nitrophenyl)methanone?
The canonical SMILES for (3,4-dimethylphenyl)-(3-nitrophenyl)methanone is Cc1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(3-nitrophenyl)methanone?
The InChIKey is NBDNYHATMBDUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18)19/h3-9H,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-(3-nitrophenyl)methanone?
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone 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 (3,4-dimethylphenyl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 3084858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).