6-(3-ethoxy-5-nitroanilino)hexanoic acid

C14H20N2O5 — CID 80742738

IUPAC6-(3-ethoxy-5-nitroanilino)hexanoic acid
SMILESCCOc1cc(NCCCCCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-2-21-13-9-11(8-12(10-13)16(19)20)15-7-5-3-4-6-14(17)18/h8-10,15H,2-7H2,1H3,(H,17,18)
InChIKeyDMIXGAWVXUMPOY-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.05
Rot. Bonds10

About 6-(3-ethoxy-5-nitroanilino)hexanoic acid

6-(3-ethoxy-5-nitroanilino)hexanoic acid (PubChem CID 80742738) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 6-(3-ethoxy-5-nitroanilino)hexanoic acid.

Molecular Properties

Compound Name6-(3-ethoxy-5-nitroanilino)hexanoic acid
PubChem CID80742738
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name6-(3-ethoxy-5-nitroanilino)hexanoic acid
SMILESCCOc1cc(NCCCCCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-2-21-13-9-11(8-12(10-13)16(19)20)15-7-5-3-4-6-14(17)18/h8-10,15H,2-7H2,1H3,(H,17,18)
InChIKeyDMIXGAWVXUMPOY-UHFFFAOYSA-N
XLogP3.05
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid
CID 80742748
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
6-(4-nitroanilino)hexanoic acid
CID 15992782
2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
CID 80738123
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793
5-(4-nitroanilino)pentanoic acid
CID 28972234

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-5-nitroanilino)hexanoic acid?
The IUPAC name of 6-(3-ethoxy-5-nitroanilino)hexanoic acid (CID 80742738) is 6-(3-ethoxy-5-nitroanilino)hexanoic acid.
What is the SMILES notation for 6-(3-ethoxy-5-nitroanilino)hexanoic acid?
The canonical SMILES for 6-(3-ethoxy-5-nitroanilino)hexanoic acid is CCOc1cc(NCCCCCC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 6-(3-ethoxy-5-nitroanilino)hexanoic acid?
The InChIKey is DMIXGAWVXUMPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-2-21-13-9-11(8-12(10-13)16(19)20)15-7-5-3-4-6-14(17)18/h8-10,15H,2-7H2,1H3,(H,17,18).
What are the key properties of 6-(3-ethoxy-5-nitroanilino)hexanoic acid?
6-(3-ethoxy-5-nitroanilino)hexanoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-5-nitroanilino)hexanoic acid is sourced from PubChem (CID 80742738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).