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

C14H16N2O2 — CID 65403077

IUPAC3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N2O2/c1-11-5-6-14(8-11,10-15)9-12-3-2-4-13(7-12)16(17)18/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyROOHMHLPACBNTQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.47
Rot. Bonds3

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

3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile (PubChem CID 65403077) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile
PubChem CID65403077
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N2O2/c1-11-5-6-14(8-11,10-15)9-12-3-2-4-13(7-12)16(17)18/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyROOHMHLPACBNTQ-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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

1-[(3-nitrophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423673
1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65378878
4-[(3-nitrophenyl)methyl]oxane-4-carbonitrile
CID 65377044
4-methyl-1-[(3-nitrophenyl)methyl]cyclohexan-1-amine
CID 65419636
1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 65377247
[3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62553332
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carbonitrile
CID 65378094
1-[(3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65395035
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 65377250
3-methyl-1-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 65420076
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]cyclopentane-1-carbonitrile
CID 65401861
4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65402458

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile?
The IUPAC name of 3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile (CID 65403077) is 3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile is CC1CCC(C#N)(Cc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile?
The InChIKey is ROOHMHLPACBNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11-5-6-14(8-11,10-15)9-12-3-2-4-13(7-12)16(17)18/h2-4,7,11H,5-6,8-9H2,1H3.
What are the key properties of 3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile?
3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile has a molecular weight of 244.29 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 65403077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).