2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline

C14H16Cl2N2O2 — CID 106891456

IUPAC2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCC2=CCCCC2)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O2/c15-12-8-11(18(19)20)9-13(16)14(12)17-7-6-10-4-2-1-3-5-10/h4,8-9,17H,1-3,5-7H2
InChIKeyJNWCJJHNHYKAIQ-UHFFFAOYSA-N
MW315.20 g/mol
LogP5.20
Rot. Bonds5

About 2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline

2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline (PubChem CID 106891456) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline
PubChem CID106891456
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Name2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCC2=CCCCC2)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O2/c15-12-8-11(18(19)20)9-13(16)14(12)17-7-6-10-4-2-1-3-5-10/h4,8-9,17H,1-3,5-7H2
InChIKeyJNWCJJHNHYKAIQ-UHFFFAOYSA-N
XLogP5.20
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.20
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
CID 115469617
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182
2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 106891562
5-chloro-N-[2-(cyclopenten-1-yl)ethyl]-2-methyl-4-nitroaniline
CID 106177686
N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 103350754
2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17206798
2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
CID 107853612
2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239537
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 22525969
2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline
CID 106012965
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 78998810

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline (CID 106891456) is 2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline is O=[N+]([O-])c1cc(Cl)c(NCCC2=CCCCC2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline?
The InChIKey is JNWCJJHNHYKAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2/c15-12-8-11(18(19)20)9-13(16)14(12)17-7-6-10-4-2-1-3-5-10/h4,8-9,17H,1-3,5-7H2.
What are the key properties of 2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline?
2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline has a molecular weight of 315.20 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 106891456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).