3-(2-amino-6-methylphenyl)prop-2-enoic acid

C10H11NO2 — CID 169460334

IUPAC3-(2-amino-6-methylphenyl)prop-2-enoic acid
SMILESCc1cccc(N)c1C=CC(=O)O
InChIInChI=1S/C10H11NO2/c1-7-3-2-4-9(11)8(7)5-6-10(12)13/h2-6H,11H2,1H3,(H,12,13)
InChIKeyINWNWYVPLJBTKV-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.68
Rot. Bonds2

About 3-(2-amino-6-methylphenyl)prop-2-enoic acid

3-(2-amino-6-methylphenyl)prop-2-enoic acid (PubChem CID 169460334) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-(2-amino-6-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-amino-6-methylphenyl)prop-2-enoic acid
PubChem CID169460334
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-(2-amino-6-methylphenyl)prop-2-enoic acid
SMILESCc1cccc(N)c1C=CC(=O)O
InChIInChI=1S/C10H11NO2/c1-7-3-2-4-9(11)8(7)5-6-10(12)13/h2-6H,11H2,1H3,(H,12,13)
InChIKeyINWNWYVPLJBTKV-UHFFFAOYSA-N
XLogP1.68
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid
CID 67304949
2-amino-6-methylbenzaldehyde
CID 23046538
(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
CID 134616979
4-(2-amino-6-methylphenyl)but-3-enal
CID 170481576
3-(2,3-diaminophenyl)prop-2-enoic acid
CID 169460294
3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid
CID 68858081
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
CID 119015106
(E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one
CID 131241877
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid
CID 169460472
3-(2-amino-6-chlorophenyl)prop-2-enamide
CID 169481544
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
methyl (E)-3-(2-amino-6-fluorophenyl)prop-2-enoate
CID 69423141

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-amino-6-methylphenyl)prop-2-enoic acid (CID 169460334) is 3-(2-amino-6-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-amino-6-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-amino-6-methylphenyl)prop-2-enoic acid is Cc1cccc(N)c1C=CC(=O)O.
What is the InChIKey of 3-(2-amino-6-methylphenyl)prop-2-enoic acid?
The InChIKey is INWNWYVPLJBTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7-3-2-4-9(11)8(7)5-6-10(12)13/h2-6H,11H2,1H3,(H,12,13).
What are the key properties of 3-(2-amino-6-methylphenyl)prop-2-enoic acid?
3-(2-amino-6-methylphenyl)prop-2-enoic acid has a molecular weight of 177.20 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 169460334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).