4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid

C8H11NO2 — CID 21153830

IUPAC4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(N)=CC1
InChIInChI=1S/C8H11NO2/c1-8(7(10)11)4-2-6(9)3-5-8/h2-4H,5,9H2,1H3,(H,10,11)
InChIKeyJRDPIMINFXCTOR-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.88
Rot. Bonds1

About 4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid

4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 21153830) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID21153830
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(N)=CC1
InChIInChI=1S/C8H11NO2/c1-8(7(10)11)4-2-6(9)3-5-8/h2-4H,5,9H2,1H3,(H,10,11)
InChIKeyJRDPIMINFXCTOR-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 21153830) is 4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(C(=O)O)C=CC(N)=CC1.
What is the InChIKey of 4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is JRDPIMINFXCTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-8(7(10)11)4-2-6(9)3-5-8/h2-4H,5,9H2,1H3,(H,10,11).
What are the key properties of 4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 21153830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).