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

C13H16N2O2 — CID 11658691

IUPACspiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC1C2C12CCCCC2
InChIInChI=1S/C13H16N2O2/c16-12(17)11-7-6-8-9(10(7)14-15-11)13(8)4-2-1-3-5-13/h8-9H,1-6H2,(H,14,15)(H,16,17)
InChIKeyADQXTVQLMDRXSS-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.33
Rot. Bonds1

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

spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid (PubChem CID 11658691) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid.

Molecular Properties

Compound Namespiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid
PubChem CID11658691
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namespiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC1C2C12CCCCC2
InChIInChI=1S/C13H16N2O2/c16-12(17)11-7-6-8-9(10(7)14-15-11)13(8)4-2-1-3-5-13/h8-9H,1-6H2,(H,14,15)(H,16,17)
InChIKeyADQXTVQLMDRXSS-UHFFFAOYSA-N
XLogP2.33
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid
CID 57413548
(2S,4R)-3,3-dimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57413452
1-(3,3-dimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone
CID 58906754
(2S,3S,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2S,3R,4R)-3-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 161073626
spiro[1,4,5,7-tetrahydroindazole-6,1'-cyclopentane]-3-carboxylic acid
CID 141401711
3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 11535799
(2S,3S,4S)-3-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57413449
(2S,3S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 89135514
(2R,4S)-3-phenyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 69063324
(2R,3S,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;(2R,3R,4S)-3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid;methane
CID 161498479
(2R,3S,4S)-3-propyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57412217
(5R)-5-amino-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid
CID 99996666

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'-cyclohexane]-7-carboxylic acid?
The IUPAC name of spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid (CID 11658691) is spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid.
What is the SMILES notation for spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid?
The canonical SMILES for spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid is O=C(O)c1n[nH]c2c1CC1C2C12CCCCC2.
What is the InChIKey of spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid?
The InChIKey is ADQXTVQLMDRXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-12(17)11-7-6-8-9(10(7)14-15-11)13(8)4-2-1-3-5-13/h8-9H,1-6H2,(H,14,15)(H,16,17).
What are the key properties of spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid?
spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclohexane]-7-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.33, 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'-cyclohexane]-7-carboxylic acid is sourced from PubChem (CID 11658691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).