(E)-2-benzamidobut-2-enoic acid

C11H11NO3 — CID 15472529

IUPAC(E)-2-benzamidobut-2-enoic acid
SMILESC/C=C(/NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO3/c1-2-9(11(14)15)12-10(13)8-6-4-3-5-7-8/h2-7H,1H3,(H,12,13)(H,14,15)/b9-2+
InChIKeyHTZJMFWSBMTOHG-XNWCZRBMSA-N
MW205.21 g/mol
LogP1.40
Rot. Bonds3

About (E)-2-benzamidobut-2-enoic acid

(E)-2-benzamidobut-2-enoic acid (PubChem CID 15472529) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (E)-2-benzamidobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamidobut-2-enoic acid
PubChem CID15472529
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(E)-2-benzamidobut-2-enoic acid
SMILESC/C=C(/NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO3/c1-2-9(11(14)15)12-10(13)8-6-4-3-5-7-8/h2-7H,1H3,(H,12,13)(H,14,15)/b9-2+
InChIKeyHTZJMFWSBMTOHG-XNWCZRBMSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.40
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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Related Compounds

(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
ethane;N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]benzamide
CID 145162824
2-benzamidopenta-2,4-dienoic acid
CID 87146493
(Z)-2-benzamido-4,4,4-trifluorobut-2-enoic acid
CID 141167082
(Z)-2-benzamido-4-[hydroxy(methyl)phosphoryl]but-2-enoic acid
CID 68981682
(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
CID 134999815
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
CID 6209843
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
N-methylbenzamide
CID 11954
N-penta-1,3-dien-3-ylbenzamide
CID 76693459

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamidobut-2-enoic acid?
The IUPAC name of (E)-2-benzamidobut-2-enoic acid (CID 15472529) is (E)-2-benzamidobut-2-enoic acid.
What is the SMILES notation for (E)-2-benzamidobut-2-enoic acid?
The canonical SMILES for (E)-2-benzamidobut-2-enoic acid is C/C=C(/NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-benzamidobut-2-enoic acid?
The InChIKey is HTZJMFWSBMTOHG-XNWCZRBMSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-9(11(14)15)12-10(13)8-6-4-3-5-7-8/h2-7H,1H3,(H,12,13)(H,14,15)/b9-2+.
What are the key properties of (E)-2-benzamidobut-2-enoic acid?
(E)-2-benzamidobut-2-enoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamidobut-2-enoic acid is sourced from PubChem (CID 15472529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).