3-chloro-N-hexan-2-yl-2-nitroaniline

C12H17ClN2O2 — CID 104835882

IUPAC3-chloro-N-hexan-2-yl-2-nitroaniline
SMILESCCCCC(C)Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-3-4-6-9(2)14-11-8-5-7-10(13)12(11)15(16)17/h5,7-9,14H,3-4,6H2,1-2H3
InChIKeyFWVNJZJKRMVOJW-UHFFFAOYSA-N
MW256.73 g/mol
LogP4.24
Rot. Bonds6

About 3-chloro-N-hexan-2-yl-2-nitroaniline

3-chloro-N-hexan-2-yl-2-nitroaniline (PubChem CID 104835882) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-chloro-N-hexan-2-yl-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-hexan-2-yl-2-nitroaniline
PubChem CID104835882
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name3-chloro-N-hexan-2-yl-2-nitroaniline
SMILESCCCCC(C)Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-3-4-6-9(2)14-11-8-5-7-10(13)12(11)15(16)17/h5,7-9,14H,3-4,6H2,1-2H3
InChIKeyFWVNJZJKRMVOJW-UHFFFAOYSA-N
XLogP4.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 104835675
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline
CID 104835805
3-hydrazinyl-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 80897164
2-nitro-N-nonan-2-ylaniline
CID 43718170
N-heptan-2-yl-2-nitropyridin-3-amine
CID 112686460
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80839098
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
CID 104835777

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-hexan-2-yl-2-nitroaniline?
The IUPAC name of 3-chloro-N-hexan-2-yl-2-nitroaniline (CID 104835882) is 3-chloro-N-hexan-2-yl-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-hexan-2-yl-2-nitroaniline?
The canonical SMILES for 3-chloro-N-hexan-2-yl-2-nitroaniline is CCCCC(C)Nc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-hexan-2-yl-2-nitroaniline?
The InChIKey is FWVNJZJKRMVOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-3-4-6-9(2)14-11-8-5-7-10(13)12(11)15(16)17/h5,7-9,14H,3-4,6H2,1-2H3.
What are the key properties of 3-chloro-N-hexan-2-yl-2-nitroaniline?
3-chloro-N-hexan-2-yl-2-nitroaniline has a molecular weight of 256.73 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-hexan-2-yl-2-nitroaniline is sourced from PubChem (CID 104835882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).