5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene

C10H9BrN2O2S — CID 174622283

IUPAC5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene
SMILESCc1cc(CCBr)cc([N+](=O)[O-])c1N=C=S
InChIInChI=1S/C10H9BrN2O2S/c1-7-4-8(2-3-11)5-9(13(14)15)10(7)12-6-16/h4-5H,2-3H2,1H3
InChIKeyYPIHMMAHRLWVGJ-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.57
Rot. Bonds4

About 5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene

5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene (PubChem CID 174622283) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is 5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene
PubChem CID174622283
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC Name5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene
SMILESCc1cc(CCBr)cc([N+](=O)[O-])c1N=C=S
InChIInChI=1S/C10H9BrN2O2S/c1-7-4-8(2-3-11)5-9(13(14)15)10(7)12-6-16/h4-5H,2-3H2,1H3
InChIKeyYPIHMMAHRLWVGJ-UHFFFAOYSA-N
XLogP3.57
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene
CID 23154213
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
CID 118816114
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
4-(bromomethyl)-1-isothiocyanato-2-methylbenzene
CID 23154245
1,4-difluoro-2-isothiocyanato-5-nitrobenzene
CID 22748331
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
CID 63203092
4-isothiocyanato-1-methoxy-2-nitrobenzene
CID 50998162
4-chloro-1-isothiocyanato-2-nitrobenzene
CID 13266752
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720069

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene?
The IUPAC name of 5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene (CID 174622283) is 5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene is Cc1cc(CCBr)cc([N+](=O)[O-])c1N=C=S.
What is the InChIKey of 5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene?
The InChIKey is YPIHMMAHRLWVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c1-7-4-8(2-3-11)5-9(13(14)15)10(7)12-6-16/h4-5H,2-3H2,1H3.
What are the key properties of 5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene?
5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene has a molecular weight of 301.17 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene is sourced from PubChem (CID 174622283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).