1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride

C12H11ClN2O2 — CID 67798435

IUPAC1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CN2N=CCc3cccc(c32)C1
InChIInChI=1S/C12H10N2O2.ClH/c15-12(16)10-6-9-3-1-2-8-4-5-13-14(7-10)11(8)9;/h1-3,5,7H,4,6H2,(H,15,16);1H
InChIKeyBXAMSIQLGBMVQI-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.98
Rot. Bonds1

About 1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride

1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride (PubChem CID 67798435) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride
PubChem CID67798435
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CN2N=CCc3cccc(c32)C1
InChIInChI=1S/C12H10N2O2.ClH/c15-12(16)10-6-9-3-1-2-8-4-5-13-14(7-10)11(8)9;/h1-3,5,7H,4,6H2,(H,15,16);1H
InChIKeyBXAMSIQLGBMVQI-UHFFFAOYSA-N
XLogP1.98
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride?
The IUPAC name of 1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride (CID 67798435) is 1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride.
What is the SMILES notation for 1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride?
The canonical SMILES for 1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride is Cl.O=C(O)C1=CN2N=CCc3cccc(c32)C1.
What is the InChIKey of 1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride?
The InChIKey is BXAMSIQLGBMVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2.ClH/c15-12(16)10-6-9-3-1-2-8-4-5-13-14(7-10)11(8)9;/h1-3,5,7H,4,6H2,(H,15,16);1H.
What are the key properties of 1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride?
1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride has a molecular weight of 250.69 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid;hydrochloride is sourced from PubChem (CID 67798435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).