4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid

C9H13NO2 — CID 138599791

IUPAC4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCNCC1=CC=C(C(=O)O)CC1
InChIInChI=1S/C9H13NO2/c1-10-6-7-2-4-8(5-3-7)9(11)12/h2,4,10H,3,5-6H2,1H3,(H,11,12)
InChIKeyUYFCNIGALIWFON-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.94
Rot. Bonds3

About 4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid

4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 138599791) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID138599791
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCNCC1=CC=C(C(=O)O)CC1
InChIInChI=1S/C9H13NO2/c1-10-6-7-2-4-8(5-3-7)9(11)12/h2,4,10H,3,5-6H2,1H3,(H,11,12)
InChIKeyUYFCNIGALIWFON-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid (CID 138599791) is 4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid is CNCC1=CC=C(C(=O)O)CC1.
What is the InChIKey of 4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is UYFCNIGALIWFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-6-7-2-4-8(5-3-7)9(11)12/h2,4,10H,3,5-6H2,1H3,(H,11,12).
What are the key properties of 4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid?
4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 138599791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).