1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile

C14H16N2O2 — CID 65378878

IUPAC1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cccc([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C14H16N2O2/c15-11-14(7-2-1-3-8-14)10-12-5-4-6-13(9-12)16(17)18/h4-6,9H,1-3,7-8,10H2
InChIKeyXWJNLEHEJWRUIB-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.61
Rot. Bonds3

About 1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile

1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 65378878) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
PubChem CID65378878
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cccc([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C14H16N2O2/c15-11-14(7-2-1-3-8-14)10-12-5-4-6-13(9-12)16(17)18/h4-6,9H,1-3,7-8,10H2
InChIKeyXWJNLEHEJWRUIB-UHFFFAOYSA-N
XLogP3.61
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.61
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-nitrophenyl)methyl]oxane-4-carbonitrile
CID 65377044
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423673
3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65403077
1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile
CID 80609889
1-[(3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65395035
1-[(3-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379302
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile
CID 65389527
1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390504
N-[(1-methylcyclohexyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103753070
1-cyano-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 55021433
1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65389724

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile (CID 65378878) is 1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile is N#CC1(Cc2cccc([N+](=O)[O-])c2)CCCCC1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is XWJNLEHEJWRUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c15-11-14(7-2-1-3-8-14)10-12-5-4-6-13(9-12)16(17)18/h4-6,9H,1-3,7-8,10H2.
What are the key properties of 1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile?
1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 244.29 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65378878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).