1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene

C9H6N2O2S — CID 134915119

IUPAC1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(/C=C\N=C=S)cc1
InChIInChI=1S/C9H6N2O2S/c12-11(13)9-3-1-8(2-4-9)5-6-10-7-14/h1-6H/b6-5-
InChIKeyZSCAAPXSLVSUQO-WAYWQWQTSA-N
MW206.23 g/mol
LogP2.67
Rot. Bonds3

About 1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene

1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene (PubChem CID 134915119) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is 1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene
PubChem CID134915119
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(/C=C\N=C=S)cc1
InChIInChI=1S/C9H6N2O2S/c12-11(13)9-3-1-8(2-4-9)5-6-10-7-14/h1-6H/b6-5-
InChIKeyZSCAAPXSLVSUQO-WAYWQWQTSA-N
XLogP2.67
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Nitrotoluene
CID 7473
p-Nitrophenylacetonitrile
CID 68386
4-Nitrostilbene
CID 639659
4-Nitrobenzylamine
CID 29147
1-Nitro-3-((1E)-2-nitroethenyl)benzene
CID 5355017
4-Nitrobenzaldoxime
CID 5374046
4-Nitrobenzyl mercaptan
CID 193619
(1S)-1-(4-Nitrophenyl)ethan-1-amine
CID 1268055
1-nitro-4-[(E)-2-nitroethenyl]benzene
CID 5355016
4,4'-Dinitrostilbene, (E)-
CID 5377860
4-Ethylnitrobenzene
CID 7480
Phenylpropylamine derivative 3
CID 46212857

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene?
The IUPAC name of 1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene (CID 134915119) is 1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene?
The canonical SMILES for 1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(/C=C\N=C=S)cc1.
What is the InChIKey of 1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene?
The InChIKey is ZSCAAPXSLVSUQO-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H6N2O2S/c12-11(13)9-3-1-8(2-4-9)5-6-10-7-14/h1-6H/b6-5-.
What are the key properties of 1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene?
1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene has a molecular weight of 206.23 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-isothiocyanatoethenyl]-4-nitrobenzene is sourced from PubChem (CID 134915119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).