ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate

C12H13NO4Se — CID 134890281

IUPACethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1[Se]C
InChIInChI=1S/C12H13NO4Se/c1-3-17-11(14)8-7-9-5-4-6-10(13(15)16)12(9)18-2/h4-8H,3H2,1-2H3/b8-7+
InChIKeyPRMQAOPAKVLUIJ-BQYQJAHWSA-N
MW314.20 g/mol
LogP1.55
Rot. Bonds5

About ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate

ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate (PubChem CID 134890281) has the molecular formula C12H13NO4Se and a molecular weight of 314.20 g/mol. Its IUPAC name is ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate
PubChem CID134890281
Molecular FormulaC12H13NO4Se
Molecular Weight314.20 g/mol
Exact Mass315.00
IUPAC Nameethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1[Se]C
InChIInChI=1S/C12H13NO4Se/c1-3-17-11(14)8-7-9-5-4-6-10(13(15)16)12(9)18-2/h4-8H,3H2,1-2H3/b8-7+
InChIKeyPRMQAOPAKVLUIJ-BQYQJAHWSA-N
XLogP1.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2-methylselanyl-6-nitrophenyl)prop-2-enoate
CID 135051832
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
ethyl (E)-3-(2-fluoro-6-nitrophenyl)prop-2-enoate
CID 163353636
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
ethyl (E)-3-(2-methylselanylphenyl)prop-2-enoate
CID 134890301
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605194
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate (CID 134890281) is ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate is CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1[Se]C.
What is the InChIKey of ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate?
The InChIKey is PRMQAOPAKVLUIJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13NO4Se/c1-3-17-11(14)8-7-9-5-4-6-10(13(15)16)12(9)18-2/h4-8H,3H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate?
ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate has a molecular weight of 314.20 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 134890281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).