ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate

C12H11N3O4S — CID 135079062

IUPACethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate
SMILESCCOC(=O)/C(SC#N)=C(\N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4S/c1-2-19-12(16)11(20-7-13)10(14)8-4-3-5-9(6-8)15(17)18/h3-6H,2,14H2,1H3/b11-10+
InChIKeyIBUVHOMHKLGHCU-ZHACJKMWSA-N
MW293.30 g/mol
LogP2.00
Rot. Bonds5

About ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate

ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate (PubChem CID 135079062) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate
PubChem CID135079062
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Nameethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate
SMILESCCOC(=O)/C(SC#N)=C(\N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4S/c1-2-19-12(16)11(20-7-13)10(14)8-4-3-5-9(6-8)15(17)18/h3-6H,2,14H2,1H3/b11-10+
InChIKeyIBUVHOMHKLGHCU-ZHACJKMWSA-N
XLogP2.00
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
ethyl 2-(3-nitrophenyl)penta-2,4-dienoate
CID 173403161
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54678151
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate
CID 70599664
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 4,5-dimethyl-2-(3-nitrobenzoyl)-3,6-dihydropyridazine-1-carboxylate
CID 100974859
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
(Z)-2-hydrazinyl-1-(3-nitrophenyl)prop-1-en-1-amine
CID 165401758
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate (CID 135079062) is ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate is CCOC(=O)/C(SC#N)=C(\N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate?
The InChIKey is IBUVHOMHKLGHCU-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-2-19-12(16)11(20-7-13)10(14)8-4-3-5-9(6-8)15(17)18/h3-6H,2,14H2,1H3/b11-10+.
What are the key properties of ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate?
ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate has a molecular weight of 293.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate is sourced from PubChem (CID 135079062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).