1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile

C15H17ClN2O2 — CID 65413296

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H17ClN2O2/c1-2-11-5-6-15(8-11,10-17)9-12-3-4-13(16)7-14(12)18(19)20/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyORPNZUJIJYSAPE-UHFFFAOYSA-N
MW292.77 g/mol
LogP4.51
Rot. Bonds4

About 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile

1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile (PubChem CID 65413296) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
PubChem CID65413296
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H17ClN2O2/c1-2-11-5-6-15(8-11,10-17)9-12-3-4-13(16)7-14(12)18(19)20/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyORPNZUJIJYSAPE-UHFFFAOYSA-N
XLogP4.51
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 54.51
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-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402670
3-ethyl-1-[(5-fluoro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65414726
1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65379317
1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65389724
1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 103051023
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65415116
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65413094
2-[(4-chloro-2-nitrophenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 65020282
[1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine
CID 65393422
1-[(2,5-difluorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65392862
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 62100451
1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine
CID 106797699

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile (CID 65413296) is 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile is CCC1CCC(C#N)(Cc2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile?
The InChIKey is ORPNZUJIJYSAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-2-11-5-6-15(8-11,10-17)9-12-3-4-13(16)7-14(12)18(19)20/h3-4,7,11H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile?
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile has a molecular weight of 292.77 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 65413296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).