3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid

C14H10N2O2 — CID 142344122

IUPAC3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)=CC=CN1C=CC=CC=21
InChIInChI=1S/C14H10N2O2/c17-14(18)11-8-10-4-3-7-16-6-2-1-5-12(16)13(10)15-9-11/h1-9H,(H,17,18)
InChIKeyFRQRTNNGWFSSMT-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.58
Rot. Bonds1

About 3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid

3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid (PubChem CID 142344122) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid
PubChem CID142344122
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)=CC=CN1C=CC=CC=21
InChIInChI=1S/C14H10N2O2/c17-14(18)11-8-10-4-3-7-16-6-2-1-5-12(16)13(10)15-9-11/h1-9H,(H,17,18)
InChIKeyFRQRTNNGWFSSMT-UHFFFAOYSA-N
XLogP0.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid?
The IUPAC name of 3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid (CID 142344122) is 3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid.
What is the SMILES notation for 3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid?
The canonical SMILES for 3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid is O=C(O)c1cnc2c(c1)=CC=CN1C=CC=CC=21.
What is the InChIKey of 3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid?
The InChIKey is FRQRTNNGWFSSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c17-14(18)11-8-10-4-3-7-16-6-2-1-5-12(16)13(10)15-9-11/h1-9H,(H,17,18).
What are the key properties of 3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid?
3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid has a molecular weight of 238.25 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,12,14-heptaene-5-carboxylic acid is sourced from PubChem (CID 142344122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).