1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile

C17H22N2O2 — CID 65423673

IUPAC1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H22N2O2/c1-2-4-14-7-9-17(13-18,10-8-14)12-15-5-3-6-16(11-15)19(20)21/h3,5-6,11,14H,2,4,7-10,12H2,1H3
InChIKeyZEPLXWWSUSZAMT-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.64
Rot. Bonds5

About 1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile

1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile (PubChem CID 65423673) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
PubChem CID65423673
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H22N2O2/c1-2-4-14-7-9-17(13-18,10-8-14)12-15-5-3-6-16(11-15)19(20)21/h3,5-6,11,14H,2,4,7-10,12H2,1H3
InChIKeyZEPLXWWSUSZAMT-UHFFFAOYSA-N
XLogP4.64
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.64
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile (CID 65423673) is 1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The InChIKey is ZEPLXWWSUSZAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-4-14-7-9-17(13-18,10-8-14)12-15-5-3-6-16(11-15)19(20)21/h3,5-6,11,14H,2,4,7-10,12H2,1H3.
What are the key properties of 1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile has a molecular weight of 286.37 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65423673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).