(E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid

C13H14BrNO3 — CID 91688675

IUPAC(E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)C(=O)Nc1cc(/C=C/C(=O)O)ccc1Br
InChIInChI=1S/C13H14BrNO3/c1-8(2)13(18)15-11-7-9(3-5-10(11)14)4-6-12(16)17/h3-8H,1-2H3,(H,15,18)(H,16,17)/b6-4+
InChIKeyLBGZKULOVNLRGO-GQCTYLIASA-N
MW312.16 g/mol
LogP3.14
Rot. Bonds4

About (E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid

(E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid (PubChem CID 91688675) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is (E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
PubChem CID91688675
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)C(=O)Nc1cc(/C=C/C(=O)O)ccc1Br
InChIInChI=1S/C13H14BrNO3/c1-8(2)13(18)15-11-7-9(3-5-10(11)14)4-6-12(16)17/h3-8H,1-2H3,(H,15,18)(H,16,17)/b6-4+
InChIKeyLBGZKULOVNLRGO-GQCTYLIASA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid (CID 91688675) is (E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid is CC(C)C(=O)Nc1cc(/C=C/C(=O)O)ccc1Br.
What is the InChIKey of (E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is LBGZKULOVNLRGO-GQCTYLIASA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8(2)13(18)15-11-7-9(3-5-10(11)14)4-6-12(16)17/h3-8H,1-2H3,(H,15,18)(H,16,17)/b6-4+.
What are the key properties of (E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 312.16 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-3-(2-methylpropanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 91688675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).