2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid

C15H16N2O2 — CID 83986249

IUPAC2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid
SMILESO=C(O)Cc1ccc2[nH]c3c(c2c1)C1CCN3CC1
InChIInChI=1S/C15H16N2O2/c18-13(19)8-9-1-2-12-11(7-9)14-10-3-5-17(6-4-10)15(14)16-12/h1-2,7,10,16H,3-6,8H2,(H,18,19)
InChIKeyMBDNHTZEOWXRDY-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.49
Rot. Bonds2

About 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid

2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid (PubChem CID 83986249) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid.

Molecular Properties

Compound Name2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid
PubChem CID83986249
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid
SMILESO=C(O)Cc1ccc2[nH]c3c(c2c1)C1CCN3CC1
InChIInChI=1S/C15H16N2O2/c18-13(19)8-9-1-2-12-11(7-9)14-10-3-5-17(6-4-10)15(14)16-12/h1-2,7,10,16H,3-6,8H2,(H,18,19)
InChIKeyMBDNHTZEOWXRDY-UHFFFAOYSA-N
XLogP2.49
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid?
The IUPAC name of 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid (CID 83986249) is 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid.
What is the SMILES notation for 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid?
The canonical SMILES for 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid is O=C(O)Cc1ccc2[nH]c3c(c2c1)C1CCN3CC1.
What is the InChIKey of 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid?
The InChIKey is MBDNHTZEOWXRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-13(19)8-9-1-2-12-11(7-9)14-10-3-5-17(6-4-10)15(14)16-12/h1-2,7,10,16H,3-6,8H2,(H,18,19).
What are the key properties of 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid?
2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid has a molecular weight of 256.30 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)acetic acid is sourced from PubChem (CID 83986249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).