1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid

C13H13NO3 — CID 69253966

IUPAC1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)C=CC=CC2)cn1
InChIInChI=1S/C13H13NO3/c1-17-11-6-5-10(9-14-11)13(12(15)16)7-3-2-4-8-13/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyNIOOQIORPKHIRE-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.93
Rot. Bonds3

About 1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid

1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69253966) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69253966
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)C=CC=CC2)cn1
InChIInChI=1S/C13H13NO3/c1-17-11-6-5-10(9-14-11)13(12(15)16)7-3-2-4-8-13/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyNIOOQIORPKHIRE-UHFFFAOYSA-N
XLogP1.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 69253966) is 1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid is COc1ccc(C2(C(=O)O)C=CC=CC2)cn1.
What is the InChIKey of 1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NIOOQIORPKHIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-17-11-6-5-10(9-14-11)13(12(15)16)7-3-2-4-8-13/h2-7,9H,8H2,1H3,(H,15,16).
What are the key properties of 1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid?
1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69253966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).