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

C8H11NO2 — CID 175581785

IUPAC3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=C(N)C=CC1
InChIInChI=1S/C8H11NO2/c1-8(7(10)11)4-2-3-6(9)5-8/h2-3,5H,4,9H2,1H3,(H,10,11)
InChIKeyNMEWOOYQKRQHJG-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.88
Rot. Bonds1

About 3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid

3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175581785) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175581785
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=C(N)C=CC1
InChIInChI=1S/C8H11NO2/c1-8(7(10)11)4-2-3-6(9)5-8/h2-3,5H,4,9H2,1H3,(H,10,11)
InChIKeyNMEWOOYQKRQHJG-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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Related Compounds

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CID 23043415
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2-(5-Amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid
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4-Amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
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4-Amino-1-ethylcyclohexa-2,4-diene-1-carboxylic acid
CID 20394856
5-Amino-1-ethylcyclohexa-2,4-diene-1-carboxylic acid
CID 20394868
4-Amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 21153830
4-Aminocyclohexa-2,4-diene-1-carboxylic acid
CID 23292689
5-Aminocyclohexa-2,4-diene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 175581785) is 3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(C(=O)O)C=C(N)C=CC1.
What is the InChIKey of 3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NMEWOOYQKRQHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-8(7(10)11)4-2-3-6(9)5-8/h2-3,5H,4,9H2,1H3,(H,10,11).
What are the key properties of 3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
3-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 3-amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175581785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).