2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid

C32H32N4O10 — CID 159923286

IUPAC2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid
SMILESNOc1ccc(CCCc2ccc([N+](=O)[O-])cc2)cc1C(=O)O.O=C(O)c1cc(NCCCc2ccc([N+](=O)[O-])cc2)ccc1O
InChIInChI=1S/2C16H16N2O5/c19-15-8-5-12(10-14(15)16(20)21)17-9-1-2-11-3-6-13(7-4-11)18(22)23;17-23-15-9-6-12(10-14(15)16(19)20)3-1-2-11-4-7-13(8-5-11)18(21)22/h3-8,10,17,19H,1-2,9H2,(H,20,21);4-10H,1-3,17H2,(H,19,20)
InChIKeyNYROAYKUKQQTPL-UHFFFAOYSA-N
MW632.63 g/mol
LogP5.76
Rot. Bonds14

About 2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid

2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid (PubChem CID 159923286) has the molecular formula C32H32N4O10 and a molecular weight of 632.63 g/mol. Its IUPAC name is 2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid.

Molecular Properties

Compound Name2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid
PubChem CID159923286
Molecular FormulaC32H32N4O10
Molecular Weight632.63 g/mol
Exact Mass632.21
IUPAC Name2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid
SMILESNOc1ccc(CCCc2ccc([N+](=O)[O-])cc2)cc1C(=O)O.O=C(O)c1cc(NCCCc2ccc([N+](=O)[O-])cc2)ccc1O
InChIInChI=1S/2C16H16N2O5/c19-15-8-5-12(10-14(15)16(20)21)17-9-1-2-11-3-6-13(7-4-11)18(22)23;17-23-15-9-6-12(10-14(15)16(19)20)3-1-2-11-4-7-13(8-5-11)18(21)22/h3-8,10,17,19H,1-2,9H2,(H,20,21);4-10H,1-3,17H2,(H,19,20)
InChIKeyNYROAYKUKQQTPL-UHFFFAOYSA-N
XLogP5.76
TPSA228.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 55.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid
CID 23650049
2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
CID 174571987
methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate
CID 69402514
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid
CID 175364280
2-hydroxy-5-(4-nitrophenyl)benzoic acid
CID 69207175
5-(4-nitroanilino)pentanoic acid
CID 28972234
6-(4-nitroanilino)hexanoic acid
CID 15992782
2-hydroxy-5-(4-nitrophenoxy)benzoic acid
CID 21492504
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
4-phenylbutyl 2-hydroxy-5-nitrobenzoate
CID 11723207
2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 69012306

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid?
The IUPAC name of 2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid (CID 159923286) is 2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid.
What is the SMILES notation for 2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid?
The canonical SMILES for 2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid is NOc1ccc(CCCc2ccc([N+](=O)[O-])cc2)cc1C(=O)O.O=C(O)c1cc(NCCCc2ccc([N+](=O)[O-])cc2)ccc1O.
What is the InChIKey of 2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid?
The InChIKey is NYROAYKUKQQTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N2O5/c19-15-8-5-12(10-14(15)16(20)21)17-9-1-2-11-3-6-13(7-4-11)18(22)23;17-23-15-9-6-12(10-14(15)16(19)20)3-1-2-11-4-7-13(8-5-11)18(21)22/h3-8,10,17,19H,1-2,9H2,(H,20,21);4-10H,1-3,17H2,(H,19,20).
What are the key properties of 2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid?
2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid has a molecular weight of 632.63 g/mol, XLogP of 5.76, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid is sourced from PubChem (CID 159923286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).