2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid

C12H9NO3 — CID 21297534

IUPAC2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid
SMILESO=C(O)CC1=Cn2ccc3cccc(c32)O1
InChIInChI=1S/C12H9NO3/c14-11(15)6-9-7-13-5-4-8-2-1-3-10(16-9)12(8)13/h1-5,7H,6H2,(H,14,15)
InChIKeyRHMITHLIWBTLQU-UHFFFAOYSA-N
MW215.21 g/mol
LogP2.31
Rot. Bonds2

About 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid

2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid (PubChem CID 21297534) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid.

Molecular Properties

Compound Name2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid
PubChem CID21297534
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid
SMILESO=C(O)CC1=Cn2ccc3cccc(c32)O1
InChIInChI=1S/C12H9NO3/c14-11(15)6-9-7-13-5-4-8-2-1-3-10(16-9)12(8)13/h1-5,7H,6H2,(H,14,15)
InChIKeyRHMITHLIWBTLQU-UHFFFAOYSA-N
XLogP2.31
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid?
The IUPAC name of 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid (CID 21297534) is 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid.
What is the SMILES notation for 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid?
The canonical SMILES for 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid is O=C(O)CC1=Cn2ccc3cccc(c32)O1.
What is the InChIKey of 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid?
The InChIKey is RHMITHLIWBTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-11(15)6-9-7-13-5-4-8-2-1-3-10(16-9)12(8)13/h1-5,7H,6H2,(H,14,15).
What are the key properties of 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid?
2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid has a molecular weight of 215.21 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl)acetic acid is sourced from PubChem (CID 21297534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).