6-(2-chloro-6-nitroanilino)hexanoic acid

C12H15ClN2O4 — CID 17174843

IUPAC6-(2-chloro-6-nitroanilino)hexanoic acid
SMILESO=C(O)CCCCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c13-9-5-4-6-10(15(18)19)12(9)14-8-3-1-2-7-11(16)17/h4-6,14H,1-3,7-8H2,(H,16,17)
InChIKeyLURQAKJLJHKOIM-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.31
Rot. Bonds8

About 6-(2-chloro-6-nitroanilino)hexanoic acid

6-(2-chloro-6-nitroanilino)hexanoic acid (PubChem CID 17174843) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 6-(2-chloro-6-nitroanilino)hexanoic acid.

Molecular Properties

Compound Name6-(2-chloro-6-nitroanilino)hexanoic acid
PubChem CID17174843
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name6-(2-chloro-6-nitroanilino)hexanoic acid
SMILESO=C(O)CCCCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c13-9-5-4-6-10(15(18)19)12(9)14-8-3-1-2-7-11(16)17/h4-6,14H,1-3,7-8H2,(H,16,17)
InChIKeyLURQAKJLJHKOIM-UHFFFAOYSA-N
XLogP3.31
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 6-(2-chloro-6-nitroanilino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
2-chloro-6-nitro-N-octylaniline
CID 115569026
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid
CID 3097286
N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62085327
N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide
CID 3138172
3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
3-nitro-2-(octylamino)benzoic acid
CID 115932549

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-nitroanilino)hexanoic acid?
The IUPAC name of 6-(2-chloro-6-nitroanilino)hexanoic acid (CID 17174843) is 6-(2-chloro-6-nitroanilino)hexanoic acid.
What is the SMILES notation for 6-(2-chloro-6-nitroanilino)hexanoic acid?
The canonical SMILES for 6-(2-chloro-6-nitroanilino)hexanoic acid is O=C(O)CCCCCNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 6-(2-chloro-6-nitroanilino)hexanoic acid?
The InChIKey is LURQAKJLJHKOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c13-9-5-4-6-10(15(18)19)12(9)14-8-3-1-2-7-11(16)17/h4-6,14H,1-3,7-8H2,(H,16,17).
What are the key properties of 6-(2-chloro-6-nitroanilino)hexanoic acid?
6-(2-chloro-6-nitroanilino)hexanoic acid has a molecular weight of 286.71 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-nitroanilino)hexanoic acid is sourced from PubChem (CID 17174843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).