3-(2-butoxyethylamino)-2-nitrobenzoic acid

C13H18N2O5 — CID 115542375

IUPAC3-(2-butoxyethylamino)-2-nitrobenzoic acid
SMILESCCCCOCCNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-2-3-8-20-9-7-14-11-6-4-5-10(13(16)17)12(11)15(18)19/h4-6,14H,2-3,7-9H2,1H3,(H,16,17)
InChIKeySBQHBNHCWYBJDH-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.52
Rot. Bonds9

About 3-(2-butoxyethylamino)-2-nitrobenzoic acid

3-(2-butoxyethylamino)-2-nitrobenzoic acid (PubChem CID 115542375) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(2-butoxyethylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-butoxyethylamino)-2-nitrobenzoic acid
PubChem CID115542375
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3-(2-butoxyethylamino)-2-nitrobenzoic acid
SMILESCCCCOCCNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-2-3-8-20-9-7-14-11-6-4-5-10(13(16)17)12(11)15(18)19/h4-6,14H,2-3,7-9H2,1H3,(H,16,17)
InChIKeySBQHBNHCWYBJDH-UHFFFAOYSA-N
XLogP2.52
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.52
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

2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid
CID 115542477
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877
2-nitro-N-pentyl-3-(propylamino)benzamide
CID 115548094
3-amino-2-(2-butoxyethylamino)benzoic acid
CID 112578702
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethylamino)-2-nitrobenzoic acid?
The IUPAC name of 3-(2-butoxyethylamino)-2-nitrobenzoic acid (CID 115542375) is 3-(2-butoxyethylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2-butoxyethylamino)-2-nitrobenzoic acid?
The canonical SMILES for 3-(2-butoxyethylamino)-2-nitrobenzoic acid is CCCCOCCNc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-butoxyethylamino)-2-nitrobenzoic acid?
The InChIKey is SBQHBNHCWYBJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-3-8-20-9-7-14-11-6-4-5-10(13(16)17)12(11)15(18)19/h4-6,14H,2-3,7-9H2,1H3,(H,16,17).
What are the key properties of 3-(2-butoxyethylamino)-2-nitrobenzoic acid?
3-(2-butoxyethylamino)-2-nitrobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 115542375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).