5-chloro-N-(5-methylhexyl)-2-nitroaniline

C13H19ClN2O2 — CID 113316036

IUPAC5-chloro-N-(5-methylhexyl)-2-nitroaniline
SMILESCC(C)CCCCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-10(2)5-3-4-8-15-12-9-11(14)6-7-13(12)16(17)18/h6-7,9-10,15H,3-5,8H2,1-2H3
InChIKeyIFVLWAXRTDUGLB-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.49
Rot. Bonds7

About 5-chloro-N-(5-methylhexyl)-2-nitroaniline

5-chloro-N-(5-methylhexyl)-2-nitroaniline (PubChem CID 113316036) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-chloro-N-(5-methylhexyl)-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(5-methylhexyl)-2-nitroaniline
PubChem CID113316036
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name5-chloro-N-(5-methylhexyl)-2-nitroaniline
SMILESCC(C)CCCCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-10(2)5-3-4-8-15-12-9-11(14)6-7-13(12)16(17)18/h6-7,9-10,15H,3-5,8H2,1-2H3
InChIKeyIFVLWAXRTDUGLB-UHFFFAOYSA-N
XLogP4.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
CID 115326770
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
5-chloro-N-(3-cyclopentylpropyl)-2-nitroaniline
CID 106012727

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-methylhexyl)-2-nitroaniline?
The IUPAC name of 5-chloro-N-(5-methylhexyl)-2-nitroaniline (CID 113316036) is 5-chloro-N-(5-methylhexyl)-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-(5-methylhexyl)-2-nitroaniline?
The canonical SMILES for 5-chloro-N-(5-methylhexyl)-2-nitroaniline is CC(C)CCCCNc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(5-methylhexyl)-2-nitroaniline?
The InChIKey is IFVLWAXRTDUGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-10(2)5-3-4-8-15-12-9-11(14)6-7-13(12)16(17)18/h6-7,9-10,15H,3-5,8H2,1-2H3.
What are the key properties of 5-chloro-N-(5-methylhexyl)-2-nitroaniline?
5-chloro-N-(5-methylhexyl)-2-nitroaniline has a molecular weight of 270.76 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-methylhexyl)-2-nitroaniline is sourced from PubChem (CID 113316036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).