3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid

C13H11NO4 — CID 54045303

IUPAC3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid
SMILESO=C(O)C1c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C13H11NO4/c15-11-8-9(10(8)13(17)18)12(16)14(11)6-7-4-2-1-3-5-7/h1-5,10,15-16H,6H2,(H,17,18)
InChIKeyLPDICNGQHCHPRO-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.48
Rot. Bonds3

About 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid

3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid (PubChem CID 54045303) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid
PubChem CID54045303
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid
SMILESO=C(O)C1c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C13H11NO4/c15-11-8-9(10(8)13(17)18)12(16)14(11)6-7-4-2-1-3-5-7/h1-5,10,15-16H,6H2,(H,17,18)
InChIKeyLPDICNGQHCHPRO-UHFFFAOYSA-N
XLogP1.48
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid?
The IUPAC name of 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid (CID 54045303) is 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid.
What is the SMILES notation for 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid?
The canonical SMILES for 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid is O=C(O)C1c2c1c(O)n(Cc1ccccc1)c2O.
What is the InChIKey of 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid?
The InChIKey is LPDICNGQHCHPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c15-11-8-9(10(8)13(17)18)12(16)14(11)6-7-4-2-1-3-5-7/h1-5,10,15-16H,6H2,(H,17,18).
What are the key properties of 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid?
3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid is sourced from PubChem (CID 54045303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).