6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane

C8H14N2O2 — CID 69400011

IUPAC6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane
SMILESCC1(N)C=CC=CC1C(=O)O.N
InChIInChI=1S/C8H11NO2.H3N/c1-8(9)5-3-2-4-6(8)7(10)11;/h2-6H,9H2,1H3,(H,10,11);1H3
InChIKeyITDMALCAESJQFJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.69
Rot. Bonds1

About 6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane

6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane (PubChem CID 69400011) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane.

Molecular Properties

Compound Name6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane
PubChem CID69400011
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane
SMILESCC1(N)C=CC=CC1C(=O)O.N
InChIInChI=1S/C8H11NO2.H3N/c1-8(9)5-3-2-4-6(8)7(10)11;/h2-6H,9H2,1H3,(H,10,11);1H3
InChIKeyITDMALCAESJQFJ-UHFFFAOYSA-N
XLogP0.69
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane?
The IUPAC name of 6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane (CID 69400011) is 6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane.
What is the SMILES notation for 6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane?
The canonical SMILES for 6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane is CC1(N)C=CC=CC1C(=O)O.N.
What is the InChIKey of 6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane?
The InChIKey is ITDMALCAESJQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.H3N/c1-8(9)5-3-2-4-6(8)7(10)11;/h2-6H,9H2,1H3,(H,10,11);1H3.
What are the key properties of 6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane?
6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane has a molecular weight of 170.21 g/mol, XLogP of 0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane is sourced from PubChem (CID 69400011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).