6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid

C9H13NO2 — CID 121283244

IUPAC6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCNC1C=CC=CC1C(=O)O
InChIInChI=1S/C9H13NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-8,10H,2H2,1H3,(H,11,12)
InChIKeyBBCXPJFINDMASJ-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.79
Rot. Bonds3

About 6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid

6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 121283244) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID121283244
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCNC1C=CC=CC1C(=O)O
InChIInChI=1S/C9H13NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-8,10H,2H2,1H3,(H,11,12)
InChIKeyBBCXPJFINDMASJ-UHFFFAOYSA-N
XLogP0.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid (CID 121283244) is 6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid is CCNC1C=CC=CC1C(=O)O.
What is the InChIKey of 6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BBCXPJFINDMASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-8,10H,2H2,1H3,(H,11,12).
What are the key properties of 6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid?
6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 121283244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).