5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one

C16H15N3O4 — CID 118174442

IUPAC5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one
SMILESNNc1ccc2c(c1)COC2=O.Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C8H8N2O2.C8H7NO2/c9-10-6-1-2-7-5(3-6)4-12-8(7)11;9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4,9H2;1-3H,4,9H2
InChIKeySOSRXZFBPBLKSY-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.58
Rot. Bonds1

About 5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one

5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one (PubChem CID 118174442) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one
PubChem CID118174442
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one
SMILESNNc1ccc2c(c1)COC2=O.Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C8H8N2O2.C8H7NO2/c9-10-6-1-2-7-5(3-6)4-12-8(7)11;9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4,9H2;1-3H,4,9H2
InChIKeySOSRXZFBPBLKSY-UHFFFAOYSA-N
XLogP1.58
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one (CID 118174442) is 5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one is NNc1ccc2c(c1)COC2=O.Nc1ccc2c(c1)COC2=O.
What is the InChIKey of 5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one?
The InChIKey is SOSRXZFBPBLKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2.C8H7NO2/c9-10-6-1-2-7-5(3-6)4-12-8(7)11;9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4,9H2;1-3H,4,9H2.
What are the key properties of 5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one?
5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one has a molecular weight of 313.31 g/mol, XLogP of 1.58, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3H-2-benzofuran-1-one;5-hydrazinyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 118174442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).