N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid

C11H15NO7 — CID 162320499

IUPACN-benzylhydroxylamine;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.ONCc1ccccc1
InChIInChI=1S/C7H9NO.C4H6O6/c9-8-6-7-4-2-1-3-5-7;5-1(3(7)8)2(6)4(9)10/h1-5,8-9H,6H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZTGOOWCZMDKYRW-UHFFFAOYSA-N
MW273.24 g/mol
LogP-0.96
Rot. Bonds5

About N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid

N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid (PubChem CID 162320499) has the molecular formula C11H15NO7 and a molecular weight of 273.24 g/mol. Its IUPAC name is N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-benzylhydroxylamine;2,3-dihydroxybutanedioic acid
PubChem CID162320499
Molecular FormulaC11H15NO7
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC NameN-benzylhydroxylamine;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.ONCc1ccccc1
InChIInChI=1S/C7H9NO.C4H6O6/c9-8-6-7-4-2-1-3-5-7;5-1(3(7)8)2(6)4(9)10/h1-5,8-9H,6H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZTGOOWCZMDKYRW-UHFFFAOYSA-N
XLogP-0.96
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.24
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-phenylmethanamine;2,3-dihydroxybutanedioic acid
CID 175540511
N-benzylhydroxylamine;formaldehyde
CID 87671632
bis(N-methyl-1-phenylmethanamine);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 173404118
3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 21219515
(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 18655941
2-(benzylamino)-2-hydroxyacetic acid
CID 163519207
(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate
CID 172680795
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
1,1'-biphenyl;2,3-dihydroxybutanedioic acid
CID 70563433
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
CID 44889676

Frequently Asked Questions

What is the IUPAC name of N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid (CID 162320499) is N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.ONCc1ccccc1.
What is the InChIKey of N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid?
The InChIKey is ZTGOOWCZMDKYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO.C4H6O6/c9-8-6-7-4-2-1-3-5-7;5-1(3(7)8)2(6)4(9)10/h1-5,8-9H,6H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid?
N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid has a molecular weight of 273.24 g/mol, XLogP of -0.96, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylhydroxylamine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 162320499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).