5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C8H11NO2 — CID 19605004

IUPAC5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(N)C=CC=C(C(=O)O)C1
InChIInChI=1S/C8H11NO2/c1-8(9)4-2-3-6(5-8)7(10)11/h2-4H,5,9H2,1H3,(H,10,11)
InChIKeyNKKQTHYUNYPWNL-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.67
Rot. Bonds1

About 5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid

5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 19605004) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID19605004
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(N)C=CC=C(C(=O)O)C1
InChIInChI=1S/C8H11NO2/c1-8(9)4-2-3-6(5-8)7(10)11/h2-4H,5,9H2,1H3,(H,10,11)
InChIKeyNKKQTHYUNYPWNL-UHFFFAOYSA-N
XLogP0.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 19605004) is 5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1(N)C=CC=C(C(=O)O)C1.
What is the InChIKey of 5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is NKKQTHYUNYPWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-8(9)4-2-3-6(5-8)7(10)11/h2-4H,5,9H2,1H3,(H,10,11).
What are the key properties of 5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 19605004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).