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

C16H19ClN2O2 — CID 80609889

IUPAC1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile
SMILESN#CC1(Cc2ccc([N+](=O)[O-])cc2Cl)CCCCCCC1
InChIInChI=1S/C16H19ClN2O2/c17-15-10-14(19(20)21)7-6-13(15)11-16(12-18)8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9,11H2
InChIKeyMEFPQMIUMOLEHP-UHFFFAOYSA-N
MW306.79 g/mol
LogP5.04
Rot. Bonds3

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

1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile (PubChem CID 80609889) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile
PubChem CID80609889
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile
SMILESN#CC1(Cc2ccc([N+](=O)[O-])cc2Cl)CCCCCCC1
InChIInChI=1S/C16H19ClN2O2/c17-15-10-14(19(20)21)7-6-13(15)11-16(12-18)8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9,11H2
InChIKeyMEFPQMIUMOLEHP-UHFFFAOYSA-N
XLogP5.04
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.04
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]cyclopentane-1-carbonitrile
CID 65379317
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65378878
1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390504
1-[(5-fluoro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390110
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120539039
1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851713
1-[(2-chloro-4-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598848
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
1-[(4-bromo-2-nitrophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 114382754

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile (CID 80609889) is 1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile is N#CC1(Cc2ccc([N+](=O)[O-])cc2Cl)CCCCCCC1.
What is the InChIKey of 1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile?
The InChIKey is MEFPQMIUMOLEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c17-15-10-14(19(20)21)7-6-13(15)11-16(12-18)8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9,11H2.
What are the key properties of 1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile?
1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile has a molecular weight of 306.79 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80609889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).