3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H12N2O3 — CID 56619589

IUPAC3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)CC2N1c1ccccc1
InChIInChI=1S/C13H12N2O3/c1-8-12(13(17)18)15-10(7-11(15)16)14(8)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,17,18)
InChIKeyBTHXSAIVYHIIEF-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.38
Rot. Bonds2

About 3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56619589) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID56619589
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)CC2N1c1ccccc1
InChIInChI=1S/C13H12N2O3/c1-8-12(13(17)18)15-10(7-11(15)16)14(8)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,17,18)
InChIKeyBTHXSAIVYHIIEF-UHFFFAOYSA-N
XLogP1.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56619589) is 3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)CC2N1c1ccccc1.
What is the InChIKey of 3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BTHXSAIVYHIIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8-12(13(17)18)15-10(7-11(15)16)14(8)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,17,18).
What are the key properties of 3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-oxo-4-phenyl-1,4-diazabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56619589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).