(Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid

C12H13NO3 — CID 781881

IUPAC(Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-9(12(15)16)7-11(14)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b9-7-
InChIKeyJHMJFXNHTIZANZ-CLFYSBASSA-N
MW219.24 g/mol
LogP1.33
Rot. Bonds4

About (Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid

(Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid (PubChem CID 781881) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid
PubChem CID781881
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-9(12(15)16)7-11(14)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b9-7-
InChIKeyJHMJFXNHTIZANZ-CLFYSBASSA-N
XLogP1.33
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 ≤ 51.33
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 (Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid (CID 781881) is (Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)NCc1ccccc1)C(=O)O.
What is the InChIKey of (Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is JHMJFXNHTIZANZ-CLFYSBASSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9(12(15)16)7-11(14)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b9-7-.
What are the key properties of (Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid?
(Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(benzylamino)-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 781881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).