(6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid

C16H11NO2 — CID 91869854

IUPAC(6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid
SMILESO=C(O)c1ccc2/c(c1)=C\C=c1\cccc\c1=N\C=2
InChIInChI=1S/C16H11NO2/c18-16(19)13-7-8-14-10-17-15-4-2-1-3-11(15)5-6-12(14)9-13/h1-10H,(H,18,19)/b6-5-,11-5-,12-6-,14-10-,17-10-,17-15-
InChIKeyRYZJBKCNTZVKGT-JAMFBACPSA-N
MW249.27 g/mol
LogP0.02
Rot. Bonds1

About (6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid

(6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid (PubChem CID 91869854) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is (6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid.

Molecular Properties

Compound Name(6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid
PubChem CID91869854
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name(6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid
SMILESO=C(O)c1ccc2/c(c1)=C\C=c1\cccc\c1=N\C=2
InChIInChI=1S/C16H11NO2/c18-16(19)13-7-8-14-10-17-15-4-2-1-3-11(15)5-6-12(14)9-13/h1-10H,(H,18,19)/b6-5-,11-5-,12-6-,14-10-,17-10-,17-15-
InChIKeyRYZJBKCNTZVKGT-JAMFBACPSA-N
XLogP0.02
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 57603003
2H-quinazolin-2-ide-6-carboxylic acid;yttrium
CID 57603110
3aH-indole-6-carboxylic acid
CID 57839812
7H-indole-5-carboxylic acid
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3aH-indole-5-carboxylic acid
CID 69042826
3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide
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CID 89093928

Frequently Asked Questions

What is the IUPAC name of (6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid?
The IUPAC name of (6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid (CID 91869854) is (6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid.
What is the SMILES notation for (6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid?
The canonical SMILES for (6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid is O=C(O)c1ccc2/c(c1)=C\C=c1\cccc\c1=N\C=2.
What is the InChIKey of (6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid?
The InChIKey is RYZJBKCNTZVKGT-JAMFBACPSA-N. The full InChI is InChI=1S/C16H11NO2/c18-16(19)13-7-8-14-10-17-15-4-2-1-3-11(15)5-6-12(14)9-13/h1-10H,(H,18,19)/b6-5-,11-5-,12-6-,14-10-,17-10-,17-15-.
What are the key properties of (6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid?
(6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid is sourced from PubChem (CID 91869854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).