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

C13H13ClN2O2 — CID 65379317

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C13H13ClN2O2/c14-11-4-3-10(12(7-11)16(17)18)8-13(9-15)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2
InChIKeyHPDZIVSLEHKGTC-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.87
Rot. Bonds3

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

1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile (PubChem CID 65379317) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
PubChem CID65379317
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C13H13ClN2O2/c14-11-4-3-10(12(7-11)16(17)18)8-13(9-15)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2
InChIKeyHPDZIVSLEHKGTC-UHFFFAOYSA-N
XLogP3.87
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.87
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]cycloheptane-1-carbonitrile
CID 65389724
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402670
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65413296
1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile
CID 80609889
1-[(5-fluoro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390110
1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390504
1-[(4-chloro-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 65406091
1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine
CID 106797699
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
1-[(4-chlorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377832
1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile
CID 65376601
[1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine
CID 65393422

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile (CID 65379317) is 1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile is N#CC1(Cc2ccc(Cl)cc2[N+](=O)[O-])CCCC1.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile?
The InChIKey is HPDZIVSLEHKGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-11-4-3-10(12(7-11)16(17)18)8-13(9-15)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile?
1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile has a molecular weight of 264.71 g/mol, XLogP of 3.87, 3 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]cyclopentane-1-carbonitrile is sourced from PubChem (CID 65379317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).