(E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid

C12H13NO3 — CID 711934

IUPAC(E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCc1ccc(CNC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyNEUHICJDMZVKSH-VOTSOKGWSA-N
MW219.24 g/mol
LogP1.25
Rot. Bonds4

About (E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid

(E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 711934) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID711934
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid
SMILESCc1ccc(CNC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyNEUHICJDMZVKSH-VOTSOKGWSA-N
XLogP1.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.25
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)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid (CID 711934) is (E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid is Cc1ccc(CNC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is NEUHICJDMZVKSH-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-6+.
What are the key properties of (E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 711934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).