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

C8H11NO2 — CID 129304916

IUPAC4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCNC1=CC=C(C(=O)O)CC1
InChIInChI=1S/C8H11NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2,4,9H,3,5H2,1H3,(H,10,11)
InChIKeyKQYANKIMSYCTDZ-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.89
Rot. Bonds2

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

4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 129304916) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID129304916
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCNC1=CC=C(C(=O)O)CC1
InChIInChI=1S/C8H11NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2,4,9H,3,5H2,1H3,(H,10,11)
InChIKeyKQYANKIMSYCTDZ-UHFFFAOYSA-N
XLogP0.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid (CID 129304916) is 4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid is CNC1=CC=C(C(=O)O)CC1.
What is the InChIKey of 4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is KQYANKIMSYCTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2,4,9H,3,5H2,1H3,(H,10,11).
What are the key properties of 4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid?
4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 129304916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).