ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate

C13H12N2O4S — CID 11954707

IUPACethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CSC#N
InChIInChI=1S/C13H12N2O4S/c1-2-19-13(16)11(8-20-9-14)7-10-3-5-12(6-4-10)15(17)18/h3-7H,2,8H2,1H3/b11-7+
InChIKeyRDZGTRDFIZFETI-YRNVUSSQSA-N
MW292.32 g/mol
LogP2.76
Rot. Bonds6

About ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate

ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate (PubChem CID 11954707) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
PubChem CID11954707
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Nameethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CSC#N
InChIInChI=1S/C13H12N2O4S/c1-2-19-13(16)11(8-20-9-14)7-10-3-5-12(6-4-10)15(17)18/h3-7H,2,8H2,1H3/b11-7+
InChIKeyRDZGTRDFIZFETI-YRNVUSSQSA-N
XLogP2.76
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate
CID 53381796
methyl (Z)-3-(4-fluorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71449321
ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate
CID 46176846
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 102435733
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709
ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate
CID 154755233

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate (CID 11954707) is ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CSC#N.
What is the InChIKey of ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The InChIKey is RDZGTRDFIZFETI-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-2-19-13(16)11(8-20-9-14)7-10-3-5-12(6-4-10)15(17)18/h3-7H,2,8H2,1H3/b11-7+.
What are the key properties of ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate has a molecular weight of 292.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate is sourced from PubChem (CID 11954707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).