N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide

C14H18N2O4 — CID 114345078

IUPACN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide
SMILESNC1C2CCCOC2C1NC(=O)c1cccc(O)c1O
InChIInChI=1S/C14H18N2O4/c15-10-7-4-2-6-20-13(7)11(10)16-14(19)8-3-1-5-9(17)12(8)18/h1,3,5,7,10-11,13,17-18H,2,4,6,15H2,(H,16,19)
InChIKeyJXNDIGWUZPZIOO-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.33
Rot. Bonds2

About N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide

N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide (PubChem CID 114345078) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide
PubChem CID114345078
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide
SMILESNC1C2CCCOC2C1NC(=O)c1cccc(O)c1O
InChIInChI=1S/C14H18N2O4/c15-10-7-4-2-6-20-13(7)11(10)16-14(19)8-3-1-5-9(17)12(8)18/h1,3,5,7,10-11,13,17-18H,2,4,6,15H2,(H,16,19)
InChIKeyJXNDIGWUZPZIOO-UHFFFAOYSA-N
XLogP0.33
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide?
The IUPAC name of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide (CID 114345078) is N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide.
What is the SMILES notation for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide?
The canonical SMILES for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide is NC1C2CCCOC2C1NC(=O)c1cccc(O)c1O.
What is the InChIKey of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide?
The InChIKey is JXNDIGWUZPZIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c15-10-7-4-2-6-20-13(7)11(10)16-14(19)8-3-1-5-9(17)12(8)18/h1,3,5,7,10-11,13,17-18H,2,4,6,15H2,(H,16,19).
What are the key properties of N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide?
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide has a molecular weight of 278.31 g/mol, XLogP of 0.33, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide is sourced from PubChem (CID 114345078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).