(E)-3-(4-amino-2-methylphenyl)prop-2-enoate

C10H10NO2- — CID 23157274

IUPAC(E)-3-(4-amino-2-methylphenyl)prop-2-enoate
SMILESCc1cc(N)ccc1/C=C/C(=O)[O-]
InChIInChI=1S/C10H11NO2/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2-6H,11H2,1H3,(H,12,13)/p-1/b5-3+
InChIKeyAEPKGTYUARTIMM-HWKANZROSA-M
MW176.19 g/mol
LogP0.34
Rot. Bonds2

About (E)-3-(4-amino-2-methylphenyl)prop-2-enoate

(E)-3-(4-amino-2-methylphenyl)prop-2-enoate (PubChem CID 23157274) has the molecular formula C10H10NO2- and a molecular weight of 176.19 g/mol. Its IUPAC name is (E)-3-(4-amino-2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(4-amino-2-methylphenyl)prop-2-enoate
PubChem CID23157274
Molecular FormulaC10H10NO2-
Molecular Weight176.19 g/mol
Exact Mass176.07
IUPAC Name(E)-3-(4-amino-2-methylphenyl)prop-2-enoate
SMILESCc1cc(N)ccc1/C=C/C(=O)[O-]
InChIInChI=1S/C10H11NO2/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2-6H,11H2,1H3,(H,12,13)/p-1/b5-3+
InChIKeyAEPKGTYUARTIMM-HWKANZROSA-M
XLogP0.34
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-amino-2-methylphenyl)prop-2-enoate?
The IUPAC name of (E)-3-(4-amino-2-methylphenyl)prop-2-enoate (CID 23157274) is (E)-3-(4-amino-2-methylphenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(4-amino-2-methylphenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(4-amino-2-methylphenyl)prop-2-enoate is Cc1cc(N)ccc1/C=C/C(=O)[O-].
What is the InChIKey of (E)-3-(4-amino-2-methylphenyl)prop-2-enoate?
The InChIKey is AEPKGTYUARTIMM-HWKANZROSA-M. The full InChI is InChI=1S/C10H11NO2/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2-6H,11H2,1H3,(H,12,13)/p-1/b5-3+.
What are the key properties of (E)-3-(4-amino-2-methylphenyl)prop-2-enoate?
(E)-3-(4-amino-2-methylphenyl)prop-2-enoate has a molecular weight of 176.19 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 23157274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).