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

C16H19ClN2O2 — CID 65402670

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H19ClN2O2/c1-2-12-4-3-7-16(9-12,11-18)10-13-5-6-14(17)8-15(13)19(20)21/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyGKNKVRZJHFUZCR-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.90
Rot. Bonds4

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

1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile (PubChem CID 65402670) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
PubChem CID65402670
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H19ClN2O2/c1-2-12-4-3-7-16(9-12,11-18)10-13-5-6-14(17)8-15(13)19(20)21/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyGKNKVRZJHFUZCR-UHFFFAOYSA-N
XLogP4.90
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.90
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-ethylcyclopentane-1-carbonitrile
CID 65413296
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
3-ethyl-1-[(5-fluoro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65414726
3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 114349722
1-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65395763
[1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine
CID 65393422
3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile
CID 65491972
2-[(4-chloro-2-nitrophenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 65020282
1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile
CID 80609889
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402873

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile (CID 65402670) is 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile is CCC1CCCC(C#N)(Cc2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile?
The InChIKey is GKNKVRZJHFUZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-2-12-4-3-7-16(9-12,11-18)10-13-5-6-14(17)8-15(13)19(20)21/h5-6,8,12H,2-4,7,9-10H2,1H3.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile?
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile has a molecular weight of 306.79 g/mol, XLogP of 4.90, 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-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65402670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).