2-acetamido-3-selenophen-3-ylprop-2-enoic acid

C9H9NO3Se — CID 4071106

IUPAC2-acetamido-3-selenophen-3-ylprop-2-enoic acid
SMILESCC(=O)NC(=Cc1cc[se]c1)C(=O)O
InChIInChI=1S/C9H9NO3Se/c1-6(11)10-8(9(12)13)4-7-2-3-14-5-7/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyZMZRBUBHIKLMRG-UHFFFAOYSA-N
MW258.13 g/mol
LogP0.31
Rot. Bonds3

About 2-acetamido-3-selenophen-3-ylprop-2-enoic acid

2-acetamido-3-selenophen-3-ylprop-2-enoic acid (PubChem CID 4071106) has the molecular formula C9H9NO3Se and a molecular weight of 258.13 g/mol. Its IUPAC name is 2-acetamido-3-selenophen-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-selenophen-3-ylprop-2-enoic acid
PubChem CID4071106
Molecular FormulaC9H9NO3Se
Molecular Weight258.13 g/mol
Exact Mass258.97
IUPAC Name2-acetamido-3-selenophen-3-ylprop-2-enoic acid
SMILESCC(=O)NC(=Cc1cc[se]c1)C(=O)O
InChIInChI=1S/C9H9NO3Se/c1-6(11)10-8(9(12)13)4-7-2-3-14-5-7/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyZMZRBUBHIKLMRG-UHFFFAOYSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
2-acetamido-3-thiophen-3-ylprop-2-enoic acid
CID 818838
(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 104830856
2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 171137645
(Z)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]prop-2-enoic acid
CID 92899678
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67302082
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 68608570
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
(Z)-2-acetamido-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 54848318
(E)-2-acetamido-3-(2-methoxy-4-pyridinyl)prop-2-enoic acid
CID 104831016

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-selenophen-3-ylprop-2-enoic acid?
The IUPAC name of 2-acetamido-3-selenophen-3-ylprop-2-enoic acid (CID 4071106) is 2-acetamido-3-selenophen-3-ylprop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-selenophen-3-ylprop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-selenophen-3-ylprop-2-enoic acid is CC(=O)NC(=Cc1cc[se]c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-selenophen-3-ylprop-2-enoic acid?
The InChIKey is ZMZRBUBHIKLMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3Se/c1-6(11)10-8(9(12)13)4-7-2-3-14-5-7/h2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-acetamido-3-selenophen-3-ylprop-2-enoic acid?
2-acetamido-3-selenophen-3-ylprop-2-enoic acid has a molecular weight of 258.13 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-selenophen-3-ylprop-2-enoic acid is sourced from PubChem (CID 4071106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).