3-nitro-2-(octylamino)benzoic acid

C15H22N2O4 — CID 115932549

IUPAC3-nitro-2-(octylamino)benzoic acid
SMILESCCCCCCCCNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-3-4-5-6-7-11-16-14-12(15(18)19)9-8-10-13(14)17(20)21/h8-10,16H,2-7,11H2,1H3,(H,18,19)
InChIKeyKUBFMPWVAABYIQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.07
Rot. Bonds10

About 3-nitro-2-(octylamino)benzoic acid

3-nitro-2-(octylamino)benzoic acid (PubChem CID 115932549) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-nitro-2-(octylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(octylamino)benzoic acid
PubChem CID115932549
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-nitro-2-(octylamino)benzoic acid
SMILESCCCCCCCCNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-2-3-4-5-6-7-11-16-14-12(15(18)19)9-8-10-13(14)17(20)21/h8-10,16H,2-7,11H2,1H3,(H,18,19)
InChIKeyKUBFMPWVAABYIQ-UHFFFAOYSA-N
XLogP4.07
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
2-chloro-6-nitro-N-octylaniline
CID 115569026
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid
CID 106237946
2-amino-3-nitro-N-octylbenzamide
CID 115936915
4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid
CID 57062978
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(octylamino)benzoic acid?
The IUPAC name of 3-nitro-2-(octylamino)benzoic acid (CID 115932549) is 3-nitro-2-(octylamino)benzoic acid.
What is the SMILES notation for 3-nitro-2-(octylamino)benzoic acid?
The canonical SMILES for 3-nitro-2-(octylamino)benzoic acid is CCCCCCCCNc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-(octylamino)benzoic acid?
The InChIKey is KUBFMPWVAABYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-3-4-5-6-7-11-16-14-12(15(18)19)9-8-10-13(14)17(20)21/h8-10,16H,2-7,11H2,1H3,(H,18,19).
What are the key properties of 3-nitro-2-(octylamino)benzoic acid?
3-nitro-2-(octylamino)benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(octylamino)benzoic acid is sourced from PubChem (CID 115932549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).