(E)-4-(benzylamino)-4-oxobut-2-enoic acid

C11H11NO3 — CID 716464

IUPAC(E)-4-(benzylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1ccccc1
InChIInChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
InChIKeyBHWGQIYJCMMSNM-VOTSOKGWSA-N
MW205.21 g/mol
LogP0.94
Rot. Bonds4

About (E)-4-(benzylamino)-4-oxobut-2-enoic acid

(E)-4-(benzylamino)-4-oxobut-2-enoic acid (PubChem CID 716464) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (E)-4-(benzylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(benzylamino)-4-oxobut-2-enoic acid
PubChem CID716464
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(E)-4-(benzylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1ccccc1
InChIInChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
InChIKeyBHWGQIYJCMMSNM-VOTSOKGWSA-N
XLogP0.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.94
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-(benzylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(benzylamino)-4-oxobut-2-enoic acid (CID 716464) is (E)-4-(benzylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(benzylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(benzylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCc1ccccc1.
What is the InChIKey of (E)-4-(benzylamino)-4-oxobut-2-enoic acid?
The InChIKey is BHWGQIYJCMMSNM-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+.
What are the key properties of (E)-4-(benzylamino)-4-oxobut-2-enoic acid?
(E)-4-(benzylamino)-4-oxobut-2-enoic acid has a molecular weight of 205.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 716464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).