[1]benzoxepino[3,2-c]pyridine-6-carboxylic acid

C14H9NO3 — CID 68887653

IUPAC[1]benzoxepino[3,2-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1=Cc2cnccc2Oc2ccccc21
InChIInChI=1S/C14H9NO3/c16-14(17)11-7-9-8-15-6-5-12(9)18-13-4-2-1-3-10(11)13/h1-8H,(H,16,17)
InChIKeyGBGQVFIFMVPBBF-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.81
Rot. Bonds1

About [1]benzoxepino[3,2-c]pyridine-6-carboxylic acid

[1]benzoxepino[3,2-c]pyridine-6-carboxylic acid (PubChem CID 68887653) has the molecular formula C14H9NO3 and a molecular weight of 239.23 g/mol. Its IUPAC name is [1]benzoxepino[3,2-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name[1]benzoxepino[3,2-c]pyridine-6-carboxylic acid
PubChem CID68887653
Molecular FormulaC14H9NO3
Molecular Weight239.23 g/mol
Exact Mass239.06
IUPAC Name[1]benzoxepino[3,2-c]pyridine-6-carboxylic acid
SMILESO=C(O)C1=Cc2cnccc2Oc2ccccc21
InChIInChI=1S/C14H9NO3/c16-14(17)11-7-9-8-15-6-5-12(9)18-13-4-2-1-3-10(11)13/h1-8H,(H,16,17)
InChIKeyGBGQVFIFMVPBBF-UHFFFAOYSA-N
XLogP2.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283
4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid
CID 18663598
3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid
CID 18663615
(5Z)-5-chromeno[2,3-c]pyridin-5-ylidenechromeno[2,3-c]pyridine
CID 118396540
1,2-benzodioxine-4-carboxylic acid
CID 87303775
CID 102252121
CID 102252121
[1,4]benzodioxino[2,3-f]isoquinoline-5,6-dicarboxylic acid
CID 70197363
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
dimethyl 2-xanthen-9-ylidenepropanedioate
CID 15263203
3-(2-fluorophenyl)pyridine-4-carboxylic acid
CID 46313119
3-(2-chlorophenyl)pyridine-4-carboxylic acid
CID 53222992
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588

Frequently Asked Questions

What is the IUPAC name of [1]benzoxepino[3,2-c]pyridine-6-carboxylic acid?
The IUPAC name of [1]benzoxepino[3,2-c]pyridine-6-carboxylic acid (CID 68887653) is [1]benzoxepino[3,2-c]pyridine-6-carboxylic acid.
What is the SMILES notation for [1]benzoxepino[3,2-c]pyridine-6-carboxylic acid?
The canonical SMILES for [1]benzoxepino[3,2-c]pyridine-6-carboxylic acid is O=C(O)C1=Cc2cnccc2Oc2ccccc21.
What is the InChIKey of [1]benzoxepino[3,2-c]pyridine-6-carboxylic acid?
The InChIKey is GBGQVFIFMVPBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3/c16-14(17)11-7-9-8-15-6-5-12(9)18-13-4-2-1-3-10(11)13/h1-8H,(H,16,17).
What are the key properties of [1]benzoxepino[3,2-c]pyridine-6-carboxylic acid?
[1]benzoxepino[3,2-c]pyridine-6-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1]benzoxepino[3,2-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 68887653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).