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

C8H11NO2 — CID 135293112

IUPAC6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(N)C(C(=O)O)C=C1
InChIInChI=1S/C8H11NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,6-7H,9H2,1H3,(H,10,11)
InChIKeySCMZFPNAMIATEE-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.53
Rot. Bonds1

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

6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 135293112) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID135293112
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(N)C(C(=O)O)C=C1
InChIInChI=1S/C8H11NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,6-7H,9H2,1H3,(H,10,11)
InChIKeySCMZFPNAMIATEE-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

o-Fluoroanthranilic acid
CID 68535560
2-Aminoanthranilic acid
CID 66937788
(1R,6S)-6-amino-5-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 89393650
6-(Ethylamino)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 69425236
Methyl 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carboxylate
CID 89198992
6-Amino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 89750451
1-Fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid
CID 174842019
2-Amino-8-methyl-4,6-decadienoic acid
CID 86256097
3-Amino-9-methoxy-2,6,8-trimethyldeca-4,6-dienoic acid
CID 129696780
6-Amino-1,3-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 161230811
6-Amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 19614020
3-(1-Aminopropan-2-yl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 20378374

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 135293112) is 6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC(N)C(C(=O)O)C=C1.
What is the InChIKey of 6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SCMZFPNAMIATEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,6-7H,9H2,1H3,(H,10,11).
What are the key properties of 6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 135293112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).