N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid

C26H23N3O4 — CID 87493474

IUPACN-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.ONCc1ccccc1
InChIInChI=1S/C19H14N2O3.C7H9NO/c22-19(23)17-11-10-16(24-17)18-14-8-4-5-9-15(14)21(20-18)12-13-6-2-1-3-7-13;9-8-6-7-4-2-1-3-5-7/h1-11H,12H2,(H,22,23);1-5,8-9H,6H2
InChIKeyHJBHZEVQGNRFPA-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.21
Rot. Bonds6

About N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid

N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid (PubChem CID 87493474) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid.

Molecular Properties

Compound NameN-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid
PubChem CID87493474
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC NameN-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.ONCc1ccccc1
InChIInChI=1S/C19H14N2O3.C7H9NO/c22-19(23)17-11-10-16(24-17)18-14-8-4-5-9-15(14)21(20-18)12-13-6-2-1-3-7-13;9-8-6-7-4-2-1-3-5-7/h1-11H,12H2,(H,22,23);1-5,8-9H,6H2
InChIKeyHJBHZEVQGNRFPA-UHFFFAOYSA-N
XLogP5.21
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid?
The IUPAC name of N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid (CID 87493474) is N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid.
What is the SMILES notation for N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid?
The canonical SMILES for N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid is O=C(O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1.ONCc1ccccc1.
What is the InChIKey of N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid?
The InChIKey is HJBHZEVQGNRFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3.C7H9NO/c22-19(23)17-11-10-16(24-17)18-14-8-4-5-9-15(14)21(20-18)12-13-6-2-1-3-7-13;9-8-6-7-4-2-1-3-5-7/h1-11H,12H2,(H,22,23);1-5,8-9H,6H2.
What are the key properties of N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid?
N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylhydroxylamine;5-(1-benzylindazol-3-yl)furan-2-carboxylic acid is sourced from PubChem (CID 87493474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).