4-chloro-1-isothiocyanato-2-nitrobenzene

C7H3ClN2O2S — CID 13266752

IUPAC4-chloro-1-isothiocyanato-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1N=C=S
InChIInChI=1S/C7H3ClN2O2S/c8-5-1-2-6(9-4-13)7(3-5)10(11)12/h1-3H
InChIKeyULHUAASNNYZANX-UHFFFAOYSA-N
MW214.63 g/mol
LogP2.98
Rot. Bonds2

About 4-chloro-1-isothiocyanato-2-nitrobenzene

4-chloro-1-isothiocyanato-2-nitrobenzene (PubChem CID 13266752) has the molecular formula C7H3ClN2O2S and a molecular weight of 214.63 g/mol. Its IUPAC name is 4-chloro-1-isothiocyanato-2-nitrobenzene.

Molecular Properties

Compound Name4-chloro-1-isothiocyanato-2-nitrobenzene
PubChem CID13266752
Molecular FormulaC7H3ClN2O2S
Molecular Weight214.63 g/mol
Exact Mass213.96
IUPAC Name4-chloro-1-isothiocyanato-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1N=C=S
InChIInChI=1S/C7H3ClN2O2S/c8-5-1-2-6(9-4-13)7(3-5)10(11)12/h1-3H
InChIKeyULHUAASNNYZANX-UHFFFAOYSA-N
XLogP2.98
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.63
LogP ≤ 52.98
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

N,N'-bis(4-chloro-2-nitrophenyl)methanediimine
CID 19830143
4-[(4-chloro-2-nitrophenyl)diazenyl]benzene-1,3-diol
CID 135554972
CID 58697900
CID 58697900
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
4-chloro-2-nitroaniline
CID 6979
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
CID 58762875
CID 58762875
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
CID 57056957
4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 21446805

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-isothiocyanato-2-nitrobenzene?
The IUPAC name of 4-chloro-1-isothiocyanato-2-nitrobenzene (CID 13266752) is 4-chloro-1-isothiocyanato-2-nitrobenzene.
What is the SMILES notation for 4-chloro-1-isothiocyanato-2-nitrobenzene?
The canonical SMILES for 4-chloro-1-isothiocyanato-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)ccc1N=C=S.
What is the InChIKey of 4-chloro-1-isothiocyanato-2-nitrobenzene?
The InChIKey is ULHUAASNNYZANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O2S/c8-5-1-2-6(9-4-13)7(3-5)10(11)12/h1-3H.
What are the key properties of 4-chloro-1-isothiocyanato-2-nitrobenzene?
4-chloro-1-isothiocyanato-2-nitrobenzene has a molecular weight of 214.63 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-isothiocyanato-2-nitrobenzene is sourced from PubChem (CID 13266752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).