3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

C15H14N2O2 — CID 11514367

IUPAC3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC1C(Cc3ccccc3)C21
InChIInChI=1S/C15H14N2O2/c18-15(19)14-11-7-10-9(12(10)13(11)16-17-14)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,16,17)(H,18,19)
InChIKeyOTMHRRBDBDERSZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.24
Rot. Bonds3

About 3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (PubChem CID 11514367) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
PubChem CID11514367
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC1C(Cc3ccccc3)C21
InChIInChI=1S/C15H14N2O2/c18-15(19)14-11-7-10-9(12(10)13(11)16-17-14)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,16,17)(H,18,19)
InChIKeyOTMHRRBDBDERSZ-UHFFFAOYSA-N
XLogP2.24
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The IUPAC name of 3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (CID 11514367) is 3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.
What is the SMILES notation for 3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The canonical SMILES for 3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is O=C(O)c1n[nH]c2c1CC1C(Cc3ccccc3)C21.
What is the InChIKey of 3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The InChIKey is OTMHRRBDBDERSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-15(19)14-11-7-10-9(12(10)13(11)16-17-14)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is sourced from PubChem (CID 11514367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).