3-(2,6-dichloro-4-nitroanilino)pentanoic acid

C11H12Cl2N2O4 — CID 106891196

IUPAC3-(2,6-dichloro-4-nitroanilino)pentanoic acid
SMILESCCC(CC(=O)O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12Cl2N2O4/c1-2-6(3-10(16)17)14-11-8(12)4-7(15(18)19)5-9(11)13/h4-6,14H,2-3H2,1H3,(H,16,17)
InChIKeyPGDACWANHDSWDA-UHFFFAOYSA-N
MW307.13 g/mol
LogP3.57
Rot. Bonds6

About 3-(2,6-dichloro-4-nitroanilino)pentanoic acid

3-(2,6-dichloro-4-nitroanilino)pentanoic acid (PubChem CID 106891196) has the molecular formula C11H12Cl2N2O4 and a molecular weight of 307.13 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-nitroanilino)pentanoic acid.

Molecular Properties

Compound Name3-(2,6-dichloro-4-nitroanilino)pentanoic acid
PubChem CID106891196
Molecular FormulaC11H12Cl2N2O4
Molecular Weight307.13 g/mol
Exact Mass306.02
IUPAC Name3-(2,6-dichloro-4-nitroanilino)pentanoic acid
SMILESCCC(CC(=O)O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12Cl2N2O4/c1-2-6(3-10(16)17)14-11-8(12)4-7(15(18)19)5-9(11)13/h4-6,14H,2-3H2,1H3,(H,16,17)
InChIKeyPGDACWANHDSWDA-UHFFFAOYSA-N
XLogP3.57
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 53.57
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

2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline
CID 106891685
3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107191272
3-(2,6-dichloro-4-nitroanilino)butanamide
CID 104917716
2-(2,6-dichloro-4-nitroanilino)hexanoic acid
CID 106891093
3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid
CID 114089191
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
CID 106891579
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
CID 106891704
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
CID 107200144
3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid
CID 83005286

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-nitroanilino)pentanoic acid?
The IUPAC name of 3-(2,6-dichloro-4-nitroanilino)pentanoic acid (CID 106891196) is 3-(2,6-dichloro-4-nitroanilino)pentanoic acid.
What is the SMILES notation for 3-(2,6-dichloro-4-nitroanilino)pentanoic acid?
The canonical SMILES for 3-(2,6-dichloro-4-nitroanilino)pentanoic acid is CCC(CC(=O)O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-(2,6-dichloro-4-nitroanilino)pentanoic acid?
The InChIKey is PGDACWANHDSWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4/c1-2-6(3-10(16)17)14-11-8(12)4-7(15(18)19)5-9(11)13/h4-6,14H,2-3H2,1H3,(H,16,17).
What are the key properties of 3-(2,6-dichloro-4-nitroanilino)pentanoic acid?
3-(2,6-dichloro-4-nitroanilino)pentanoic acid has a molecular weight of 307.13 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-nitroanilino)pentanoic acid is sourced from PubChem (CID 106891196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).