5-amino-2-nitro-4-octoxybenzoic acid

C15H22N2O5 — CID 22131796

IUPAC5-amino-2-nitro-4-octoxybenzoic acid
SMILESCCCCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1N
InChIInChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-22-14-10-13(17(20)21)11(15(18)19)9-12(14)16/h9-10H,2-8,16H2,1H3,(H,18,19)
InChIKeyFDCQIHYYFYZHFR-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.61
Rot. Bonds10

About 5-amino-2-nitro-4-octoxybenzoic acid

5-amino-2-nitro-4-octoxybenzoic acid (PubChem CID 22131796) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-amino-2-nitro-4-octoxybenzoic acid.

Molecular Properties

Compound Name5-amino-2-nitro-4-octoxybenzoic acid
PubChem CID22131796
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name5-amino-2-nitro-4-octoxybenzoic acid
SMILESCCCCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1N
InChIInChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-22-14-10-13(17(20)21)11(15(18)19)9-12(14)16/h9-10H,2-8,16H2,1H3,(H,18,19)
InChIKeyFDCQIHYYFYZHFR-UHFFFAOYSA-N
XLogP3.61
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid
CID 19033443
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
2-nitro-6-octadecoxybenzoic acid
CID 68844040
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-nitro-4-octoxybenzoic acid?
The IUPAC name of 5-amino-2-nitro-4-octoxybenzoic acid (CID 22131796) is 5-amino-2-nitro-4-octoxybenzoic acid.
What is the SMILES notation for 5-amino-2-nitro-4-octoxybenzoic acid?
The canonical SMILES for 5-amino-2-nitro-4-octoxybenzoic acid is CCCCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-2-nitro-4-octoxybenzoic acid?
The InChIKey is FDCQIHYYFYZHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-22-14-10-13(17(20)21)11(15(18)19)9-12(14)16/h9-10H,2-8,16H2,1H3,(H,18,19).
What are the key properties of 5-amino-2-nitro-4-octoxybenzoic acid?
5-amino-2-nitro-4-octoxybenzoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-nitro-4-octoxybenzoic acid is sourced from PubChem (CID 22131796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).