1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene

C22H34N2O4 — CID 20512601

IUPAC1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene
SMILESCCCCCCCc1ccc(C2CCC(CCC)CC2)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C22H34N2O4/c1-3-5-6-7-8-10-19-15-16-20(22(24(27)28)21(19)23(25)26)18-13-11-17(9-4-2)12-14-18/h15-18H,3-14H2,1-2H3
InChIKeyPPRZJIZYHULMSJ-UHFFFAOYSA-N
MW390.52 g/mol
LogP7.09
Rot. Bonds11

About 1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene

1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene (PubChem CID 20512601) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene
PubChem CID20512601
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene
SMILESCCCCCCCc1ccc(C2CCC(CCC)CC2)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C22H34N2O4/c1-3-5-6-7-8-10-19-15-16-20(22(24(27)28)21(19)23(25)26)18-13-11-17(9-4-2)12-14-18/h15-18H,3-14H2,1-2H3
InChIKeyPPRZJIZYHULMSJ-UHFFFAOYSA-N
XLogP7.09
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
1-[2-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001257
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 157321336
1-cyclopropyl-2-hexylbenzene
CID 172995295

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene (CID 20512601) is 1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene is CCCCCCCc1ccc(C2CCC(CCC)CC2)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene?
The InChIKey is PPRZJIZYHULMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-3-5-6-7-8-10-19-15-16-20(22(24(27)28)21(19)23(25)26)18-13-11-17(9-4-2)12-14-18/h15-18H,3-14H2,1-2H3.
What are the key properties of 1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene?
1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene has a molecular weight of 390.52 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2,3-dinitro-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 20512601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).