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

C12H14N2O2 — CID 69475372

IUPACspiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid
SMILESO=C(O)C12c3[nH]ncc3CC1C21CCCC1
InChIInChI=1S/C12H14N2O2/c15-10(16)12-8(11(12)3-1-2-4-11)5-7-6-13-14-9(7)12/h6,8H,1-5H2,(H,13,14)(H,15,16)
InChIKeyKZTJBYDKFBJCTH-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.48
Rot. Bonds1

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

spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid (PubChem CID 69475372) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid.

Molecular Properties

Compound Namespiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid
PubChem CID69475372
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namespiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid
SMILESO=C(O)C12c3[nH]ncc3CC1C21CCCC1
InChIInChI=1S/C12H14N2O2/c15-10(16)12-8(11(12)3-1-2-4-11)5-7-6-13-14-9(7)12/h6,8H,1-5H2,(H,13,14)(H,15,16)
InChIKeyKZTJBYDKFBJCTH-UHFFFAOYSA-N
XLogP1.48
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid?
The IUPAC name of spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid (CID 69475372) is spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid.
What is the SMILES notation for spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid?
The canonical SMILES for spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid is O=C(O)C12c3[nH]ncc3CC1C21CCCC1.
What is the InChIKey of spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid?
The InChIKey is KZTJBYDKFBJCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-10(16)12-8(11(12)3-1-2-4-11)5-7-6-13-14-9(7)12/h6,8H,1-5H2,(H,13,14)(H,15,16).
What are the key properties of spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid?
spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-2-carboxylic acid is sourced from PubChem (CID 69475372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).