3-chloro-N-hexyl-4-nitroaniline

C12H17ClN2O2 — CID 80505222

IUPAC3-chloro-N-hexyl-4-nitroaniline
SMILESCCCCCCNc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-2-3-4-5-8-14-10-6-7-12(15(16)17)11(13)9-10/h6-7,9,14H,2-5,8H2,1H3
InChIKeyLBGLWESIGVWEHF-UHFFFAOYSA-N
MW256.73 g/mol
LogP4.24
Rot. Bonds7

About 3-chloro-N-hexyl-4-nitroaniline

3-chloro-N-hexyl-4-nitroaniline (PubChem CID 80505222) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-chloro-N-hexyl-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-hexyl-4-nitroaniline
PubChem CID80505222
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name3-chloro-N-hexyl-4-nitroaniline
SMILESCCCCCCNc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-2-3-4-5-8-14-10-6-7-12(15(16)17)11(13)9-10/h6-7,9,14H,2-5,8H2,1H3
InChIKeyLBGLWESIGVWEHF-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-hexyl-4-nitroaniline?
The IUPAC name of 3-chloro-N-hexyl-4-nitroaniline (CID 80505222) is 3-chloro-N-hexyl-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-hexyl-4-nitroaniline?
The canonical SMILES for 3-chloro-N-hexyl-4-nitroaniline is CCCCCCNc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-hexyl-4-nitroaniline?
The InChIKey is LBGLWESIGVWEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-2-3-4-5-8-14-10-6-7-12(15(16)17)11(13)9-10/h6-7,9,14H,2-5,8H2,1H3.
What are the key properties of 3-chloro-N-hexyl-4-nitroaniline?
3-chloro-N-hexyl-4-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 3-chloro-N-hexyl-4-nitroaniline is sourced from PubChem (CID 80505222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).