(1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid

C10H11NO2 — CID 67159516

IUPAC(1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C10H11NO2/c12-10(13)8-4-7-5-1-2-6(3-5)9(7)11-8/h4-6,11H,1-3H2,(H,12,13)/t5-,6+/m1/s1
InChIKeyRUMFVVFGSCLRGD-RITPCOANSA-N
MW177.20 g/mol
LogP2.08
Rot. Bonds1

About (1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid

(1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid (PubChem CID 67159516) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid
PubChem CID67159516
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C10H11NO2/c12-10(13)8-4-7-5-1-2-6(3-5)9(7)11-8/h4-6,11H,1-3H2,(H,12,13)/t5-,6+/m1/s1
InChIKeyRUMFVVFGSCLRGD-RITPCOANSA-N
XLogP2.08
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid?
The IUPAC name of (1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid (CID 67159516) is (1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid.
What is the SMILES notation for (1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid?
The canonical SMILES for (1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid is O=C(O)c1cc2c([nH]1)[C@H]1CC[C@@H]2C1.
What is the InChIKey of (1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid?
The InChIKey is RUMFVVFGSCLRGD-RITPCOANSA-N. The full InChI is InChI=1S/C10H11NO2/c12-10(13)8-4-7-5-1-2-6(3-5)9(7)11-8/h4-6,11H,1-3H2,(H,12,13)/t5-,6+/m1/s1.
What are the key properties of (1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid?
(1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid has a molecular weight of 177.20 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid is sourced from PubChem (CID 67159516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).