5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline

C14H17ClN2O2 — CID 115469617

IUPAC5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCCC1=CCCCC1
InChIInChI=1S/C14H17ClN2O2/c15-12-6-7-14(17(18)19)13(10-12)16-9-8-11-4-2-1-3-5-11/h4,6-7,10,16H,1-3,5,8-9H2
InChIKeyPXMHTKLFRFRNHS-UHFFFAOYSA-N
MW280.75 g/mol
LogP4.55
Rot. Bonds5

About 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline

5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline (PubChem CID 115469617) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
PubChem CID115469617
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCCC1=CCCCC1
InChIInChI=1S/C14H17ClN2O2/c15-12-6-7-14(17(18)19)13(10-12)16-9-8-11-4-2-1-3-5-11/h4,6-7,10,16H,1-3,5,8-9H2
InChIKeyPXMHTKLFRFRNHS-UHFFFAOYSA-N
XLogP4.55
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 54.55
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

N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 78998810
5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
CID 63510110
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline
CID 106177521
5-chloro-N-[2-(cyclopenten-1-yl)ethyl]-2-methyl-4-nitroaniline
CID 106177686
2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline
CID 106891456
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-nitroaniline
CID 115469570
N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline
CID 103844216
5-chloro-N-(3-cyclopentylpropyl)-2-nitroaniline
CID 106012727
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 103007631
7-chloro-N-[2-(cyclohexen-1-yl)ethyl]quinolin-4-amine
CID 11587318

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline (CID 115469617) is 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline is O=[N+]([O-])c1ccc(Cl)cc1NCCC1=CCCCC1.
What is the InChIKey of 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline?
The InChIKey is PXMHTKLFRFRNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-12-6-7-14(17(18)19)13(10-12)16-9-8-11-4-2-1-3-5-11/h4,6-7,10,16H,1-3,5,8-9H2.
What are the key properties of 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline?
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline has a molecular weight of 280.75 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 115469617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).