7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid

C11H12N2O4 — CID 146597553

IUPAC7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
SMILESCOC(=O)Cn1nc(C(=O)O)c2c1CC1CC21
InChIInChI=1S/C11H12N2O4/c1-17-8(14)4-13-7-3-5-2-6(5)9(7)10(12-13)11(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyMHQAKNOBPIZTRH-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.41
Rot. Bonds3

About 7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid

7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid (PubChem CID 146597553) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.

Molecular Properties

Compound Name7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
PubChem CID146597553
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
SMILESCOC(=O)Cn1nc(C(=O)O)c2c1CC1CC21
InChIInChI=1S/C11H12N2O4/c1-17-8(14)4-13-7-3-5-2-6(5)9(7)10(12-13)11(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyMHQAKNOBPIZTRH-UHFFFAOYSA-N
XLogP0.41
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The IUPAC name of 7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid (CID 146597553) is 7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.
What is the SMILES notation for 7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The canonical SMILES for 7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is COC(=O)Cn1nc(C(=O)O)c2c1CC1CC21.
What is the InChIKey of 7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The InChIKey is MHQAKNOBPIZTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-17-8(14)4-13-7-3-5-2-6(5)9(7)10(12-13)11(15)16/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is sourced from PubChem (CID 146597553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).