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

C12H10N2O4S — CID 24808773

IUPACmethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CSC#N
InChIInChI=1S/C12H10N2O4S/c1-18-12(15)10(7-19-8-13)6-9-2-4-11(5-3-9)14(16)17/h2-6H,7H2,1H3/b10-6+
InChIKeyHUFDQQYPDMJADK-UXBLZVDNSA-N
MW278.29 g/mol
LogP2.37
Rot. Bonds5

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

methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate (PubChem CID 24808773) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
PubChem CID24808773
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Namemethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CSC#N
InChIInChI=1S/C12H10N2O4S/c1-18-12(15)10(7-19-8-13)6-9-2-4-11(5-3-9)14(16)17/h2-6H,7H2,1H3/b10-6+
InChIKeyHUFDQQYPDMJADK-UXBLZVDNSA-N
XLogP2.37
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate (CID 24808773) is methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate is COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CSC#N.
What is the InChIKey of methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The InChIKey is HUFDQQYPDMJADK-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-18-12(15)10(7-19-8-13)6-9-2-4-11(5-3-9)14(16)17/h2-6H,7H2,1H3/b10-6+.
What are the key properties of methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate?
methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate has a molecular weight of 278.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate is sourced from PubChem (CID 24808773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).