2-(2-amino-3-nitrophenyl)octanoic acid

C14H20N2O4 — CID 106987303

IUPAC2-(2-amino-3-nitrophenyl)octanoic acid
SMILESCCCCCCC(C(=O)O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H20N2O4/c1-2-3-4-5-7-11(14(17)18)10-8-6-9-12(13(10)15)16(19)20/h6,8-9,11H,2-5,7,15H2,1H3,(H,17,18)
InChIKeyBQOOOTLATFTFLU-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.32
Rot. Bonds8

About 2-(2-amino-3-nitrophenyl)octanoic acid

2-(2-amino-3-nitrophenyl)octanoic acid (PubChem CID 106987303) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(2-amino-3-nitrophenyl)octanoic acid.

Molecular Properties

Compound Name2-(2-amino-3-nitrophenyl)octanoic acid
PubChem CID106987303
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-(2-amino-3-nitrophenyl)octanoic acid
SMILESCCCCCCC(C(=O)O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H20N2O4/c1-2-3-4-5-7-11(14(17)18)10-8-6-9-12(13(10)15)16(19)20/h6,8-9,11H,2-5,7,15H2,1H3,(H,17,18)
InChIKeyBQOOOTLATFTFLU-UHFFFAOYSA-N
XLogP3.32
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
2-(2-amino-3-bromophenyl)decanoic acid
CID 106987429
2-(2-amino-3-fluorophenyl)decanoic acid
CID 106820197
2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid
CID 106987389
2-(2-amino-3-fluorophenyl)heptanoic acid
CID 106987341
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
2-naphthalen-1-yldodecanoic acid
CID 23333439
1-icosan-8-yl-2-nitrobenzene
CID 175494481
2-(3-nitrophenyl)heptanoic acid
CID 22640684
2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid
CID 69479694
ethyl 2-(2-amino-3-methylphenyl)octanoate
CID 106987977
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-nitrophenyl)octanoic acid?
The IUPAC name of 2-(2-amino-3-nitrophenyl)octanoic acid (CID 106987303) is 2-(2-amino-3-nitrophenyl)octanoic acid.
What is the SMILES notation for 2-(2-amino-3-nitrophenyl)octanoic acid?
The canonical SMILES for 2-(2-amino-3-nitrophenyl)octanoic acid is CCCCCCC(C(=O)O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-(2-amino-3-nitrophenyl)octanoic acid?
The InChIKey is BQOOOTLATFTFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-3-4-5-7-11(14(17)18)10-8-6-9-12(13(10)15)16(19)20/h6,8-9,11H,2-5,7,15H2,1H3,(H,17,18).
What are the key properties of 2-(2-amino-3-nitrophenyl)octanoic acid?
2-(2-amino-3-nitrophenyl)octanoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-nitrophenyl)octanoic acid is sourced from PubChem (CID 106987303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).