(4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one

C12H11NO — CID 94034996

IUPAC(4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one
SMILESO=C1Nc2ccccc2C=C[C@@H]2C[C@H]12
InChIInChI=1S/C12H11NO/c14-12-10-7-9(10)6-5-8-3-1-2-4-11(8)13-12/h1-6,9-10H,7H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyOUVCMCCEHVYDSF-ZJUUUORDSA-N
MW185.23 g/mol
LogP2.29
Rot. Bonds

About (4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one

(4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one (PubChem CID 94034996) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is (4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one.

Molecular Properties

Compound Name(4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one
PubChem CID94034996
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name(4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one
SMILESO=C1Nc2ccccc2C=C[C@@H]2C[C@H]12
InChIInChI=1S/C12H11NO/c14-12-10-7-9(10)6-5-8-3-1-2-4-11(8)13-12/h1-6,9-10H,7H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyOUVCMCCEHVYDSF-ZJUUUORDSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one?
The IUPAC name of (4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one (CID 94034996) is (4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one.
What is the SMILES notation for (4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one?
The canonical SMILES for (4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one is O=C1Nc2ccccc2C=C[C@@H]2C[C@H]12.
What is the InChIKey of (4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one?
The InChIKey is OUVCMCCEHVYDSF-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H11NO/c14-12-10-7-9(10)6-5-8-3-1-2-4-11(8)13-12/h1-6,9-10H,7H2,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of (4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one?
(4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one has a molecular weight of 185.23 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2-azatricyclo[7.4.0.04,6]trideca-1(13),7,9,11-tetraen-3-one is sourced from PubChem (CID 94034996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).