5-chloro-N-hexyl-2-nitroaniline

C12H17ClN2O2 — CID 43685977

IUPAC5-chloro-N-hexyl-2-nitroaniline
SMILESCCCCCCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-2-3-4-5-8-14-11-9-10(13)6-7-12(11)15(16)17/h6-7,9,14H,2-5,8H2,1H3
InChIKeyNPRJFRPJIREAFT-UHFFFAOYSA-N
MW256.73 g/mol
LogP4.24
Rot. Bonds7

About 5-chloro-N-hexyl-2-nitroaniline

5-chloro-N-hexyl-2-nitroaniline (PubChem CID 43685977) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 5-chloro-N-hexyl-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-hexyl-2-nitroaniline
PubChem CID43685977
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name5-chloro-N-hexyl-2-nitroaniline
SMILESCCCCCCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-2-3-4-5-8-14-11-9-10(13)6-7-12(11)15(16)17/h6-7,9,14H,2-5,8H2,1H3
InChIKeyNPRJFRPJIREAFT-UHFFFAOYSA-N
XLogP4.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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': '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

5-methyl-2-nitro-N-octylaniline
CID 115568902
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 113494881
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
3-chloro-N-hexyl-4-nitroaniline
CID 80505222
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
4-chloro-2-(decylamino)benzonitrile
CID 64919418
5-chloro-N-(3-cyclopentylpropyl)-2-nitroaniline
CID 106012727
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol
CID 159653172
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-hexyl-2-nitroaniline?
The IUPAC name of 5-chloro-N-hexyl-2-nitroaniline (CID 43685977) is 5-chloro-N-hexyl-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-hexyl-2-nitroaniline?
The canonical SMILES for 5-chloro-N-hexyl-2-nitroaniline is CCCCCCNc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-hexyl-2-nitroaniline?
The InChIKey is NPRJFRPJIREAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-2-3-4-5-8-14-11-9-10(13)6-7-12(11)15(16)17/h6-7,9,14H,2-5,8H2,1H3.
What are the key properties of 5-chloro-N-hexyl-2-nitroaniline?
5-chloro-N-hexyl-2-nitroaniline has a molecular weight of 256.73 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-hexyl-2-nitroaniline is sourced from PubChem (CID 43685977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).