2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid

C11H15NO2 — CID 142216658

IUPAC2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid
SMILESCC(C(=O)O)C1=CC=CC(C)(N)C=C1
InChIInChI=1S/C11H15NO2/c1-8(10(13)14)9-4-3-6-11(2,12)7-5-9/h3-8H,12H2,1-2H3,(H,13,14)
InChIKeyBWIIPDKEFOHORN-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.48
Rot. Bonds2

About 2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid

2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid (PubChem CID 142216658) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid
PubChem CID142216658
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid
SMILESCC(C(=O)O)C1=CC=CC(C)(N)C=C1
InChIInChI=1S/C11H15NO2/c1-8(10(13)14)9-4-3-6-11(2,12)7-5-9/h3-8H,12H2,1-2H3,(H,13,14)
InChIKeyBWIIPDKEFOHORN-UHFFFAOYSA-N
XLogP1.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-Amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70555495
6-Amino-6-methyl-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 140099818
2-(5-Amino-3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)acetic acid
CID 143616805
1-Amino-5-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 150171058
1-Amino-3-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 151313684
1-Amino-2,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 18519343
6-Amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 19614020
1-Aminocyclohexa-2,4-diene-1-carboxylic acid
CID 22179098
6-amino-6-[(Z)-prop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 68508745
6-Amino-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid
CID 68508751
6-Amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid;azane
CID 69400011
1-Amino-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70607085

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid?
The IUPAC name of 2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid (CID 142216658) is 2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid.
What is the SMILES notation for 2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid?
The canonical SMILES for 2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid is CC(C(=O)O)C1=CC=CC(C)(N)C=C1.
What is the InChIKey of 2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid?
The InChIKey is BWIIPDKEFOHORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8(10(13)14)9-4-3-6-11(2,12)7-5-9/h3-8H,12H2,1-2H3,(H,13,14).
What are the key properties of 2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid?
2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid has a molecular weight of 193.25 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-5-methylcyclohepta-1,3,6-trien-1-yl)propanoic acid is sourced from PubChem (CID 142216658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).