1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene

C21H25NO2 — CID 122632001

IUPAC1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene
SMILESCc1ccc(C2CCC(c3ccc([N+](=O)[O-])c(C)c3)CC2)cc1C
InChIInChI=1S/C21H25NO2/c1-14-4-5-19(12-15(14)2)17-6-8-18(9-7-17)20-10-11-21(22(23)24)16(3)13-20/h4-5,10-13,17-18H,6-9H2,1-3H3
InChIKeyYOVJPTZDAOLERD-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.96
Rot. Bonds3

About 1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene

1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene (PubChem CID 122632001) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene
PubChem CID122632001
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene
SMILESCc1ccc(C2CCC(c3ccc([N+](=O)[O-])c(C)c3)CC2)cc1C
InChIInChI=1S/C21H25NO2/c1-14-4-5-19(12-15(14)2)17-6-8-18(9-7-17)20-10-11-21(22(23)24)16(3)13-20/h4-5,10-13,17-18H,6-9H2,1-3H3
InChIKeyYOVJPTZDAOLERD-UHFFFAOYSA-N
XLogP5.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2S)-2-(3-methyl-4-nitrophenyl)azetidine
CID 130744358
2-(3-methyl-4-nitrophenyl)azetidine
CID 130043332
4-cyclopropyl-2-methyl-6-nitrophenol
CID 12892535
4-cyclopropyl-2-nitrophenol
CID 12608020
1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide
CID 159423186
4-(3-methoxy-4-nitrophenyl)-1-methylpiperidine
CID 83404378
[2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate
CID 58348902
N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
CID 155697179
3-(3-methyl-4-nitrophenyl)morpholine
CID 130041687
(2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane
CID 42604462
4-(3-fluoro-4-nitrophenyl)piperidine
CID 83403967
2-(4-methyl-3-nitrophenyl)oxirane
CID 22499237

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene?
The IUPAC name of 1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene (CID 122632001) is 1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene.
What is the SMILES notation for 1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene?
The canonical SMILES for 1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene is Cc1ccc(C2CCC(c3ccc([N+](=O)[O-])c(C)c3)CC2)cc1C.
What is the InChIKey of 1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene?
The InChIKey is YOVJPTZDAOLERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-14-4-5-19(12-15(14)2)17-6-8-18(9-7-17)20-10-11-21(22(23)24)16(3)13-20/h4-5,10-13,17-18H,6-9H2,1-3H3.
What are the key properties of 1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene?
1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene has a molecular weight of 323.44 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene is sourced from PubChem (CID 122632001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).