3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid

C12H16N2O2 — CID 69476796

IUPAC3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)C2Cc3cn[nH]c3C21
InChIInChI=1S/C12H16N2O2/c1-6(2)4-12(11(15)16)8-3-7-5-13-14-10(7)9(8)12/h5-6,8-9H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeySYZTWOZRHYGKTJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.80
Rot. Bonds3

About 3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid

3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid (PubChem CID 69476796) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid
PubChem CID69476796
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)C2Cc3cn[nH]c3C21
InChIInChI=1S/C12H16N2O2/c1-6(2)4-12(11(15)16)8-3-7-5-13-14-10(7)9(8)12/h5-6,8-9H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeySYZTWOZRHYGKTJ-UHFFFAOYSA-N
XLogP1.80
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid (CID 69476796) is 3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid is CC(C)CC1(C(=O)O)C2Cc3cn[nH]c3C21.
What is the InChIKey of 3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid?
The InChIKey is SYZTWOZRHYGKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-6(2)4-12(11(15)16)8-3-7-5-13-14-10(7)9(8)12/h5-6,8-9H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid?
3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylic acid is sourced from PubChem (CID 69476796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).