2-(2,6-dichloro-4-nitroanilino)hexanoic acid

C12H14Cl2N2O4 — CID 106891093

IUPAC2-(2,6-dichloro-4-nitroanilino)hexanoic acid
SMILESCCCCC(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O4/c1-2-3-4-10(12(17)18)15-11-8(13)5-7(16(19)20)6-9(11)14/h5-6,10,15H,2-4H2,1H3,(H,17,18)
InChIKeyAIMBIMSMXSWARZ-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.96
Rot. Bonds7

About 2-(2,6-dichloro-4-nitroanilino)hexanoic acid

2-(2,6-dichloro-4-nitroanilino)hexanoic acid (PubChem CID 106891093) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-nitroanilino)hexanoic acid.

Molecular Properties

Compound Name2-(2,6-dichloro-4-nitroanilino)hexanoic acid
PubChem CID106891093
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name2-(2,6-dichloro-4-nitroanilino)hexanoic acid
SMILESCCCCC(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O4/c1-2-3-4-10(12(17)18)15-11-8(13)5-7(16(19)20)6-9(11)14/h5-6,10,15H,2-4H2,1H3,(H,17,18)
InChIKeyAIMBIMSMXSWARZ-UHFFFAOYSA-N
XLogP3.96
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(2,6-dichloro-4-nitroanilino)pentanoic acid
CID 106891196
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
CID 107564256
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
CID 106891579
(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid
CID 122062755
3-(2,6-dichloro-4-nitroanilino)butanamide
CID 104917716
2-(2-chloro-5-methylanilino)hexanoic acid
CID 107636534
(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
CID 120614559
2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 79173918
2-(2,6-dibromoanilino)hexanoic acid
CID 107601030

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-nitroanilino)hexanoic acid?
The IUPAC name of 2-(2,6-dichloro-4-nitroanilino)hexanoic acid (CID 106891093) is 2-(2,6-dichloro-4-nitroanilino)hexanoic acid.
What is the SMILES notation for 2-(2,6-dichloro-4-nitroanilino)hexanoic acid?
The canonical SMILES for 2-(2,6-dichloro-4-nitroanilino)hexanoic acid is CCCCC(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of 2-(2,6-dichloro-4-nitroanilino)hexanoic acid?
The InChIKey is AIMBIMSMXSWARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-2-3-4-10(12(17)18)15-11-8(13)5-7(16(19)20)6-9(11)14/h5-6,10,15H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-(2,6-dichloro-4-nitroanilino)hexanoic acid?
2-(2,6-dichloro-4-nitroanilino)hexanoic acid has a molecular weight of 321.16 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-nitroanilino)hexanoic acid is sourced from PubChem (CID 106891093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).