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

C9H7BrN2O2S — CID 23154213

IUPAC5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene
SMILESCc1cc(CBr)cc([N+](=O)[O-])c1N=C=S
InChIInChI=1S/C9H7BrN2O2S/c1-6-2-7(4-10)3-8(12(13)14)9(6)11-5-15/h2-3H,4H2,1H3
InChIKeyMTVNRENUDAIJMS-UHFFFAOYSA-N
MW287.14 g/mol
LogP3.53
Rot. Bonds3

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

5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene (PubChem CID 23154213) has the molecular formula C9H7BrN2O2S and a molecular weight of 287.14 g/mol. Its IUPAC name is 5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene
PubChem CID23154213
Molecular FormulaC9H7BrN2O2S
Molecular Weight287.14 g/mol
Exact Mass285.94
IUPAC Name5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene
SMILESCc1cc(CBr)cc([N+](=O)[O-])c1N=C=S
InChIInChI=1S/C9H7BrN2O2S/c1-6-2-7(4-10)3-8(12(13)14)9(6)11-5-15/h2-3H,4H2,1H3
InChIKeyMTVNRENUDAIJMS-UHFFFAOYSA-N
XLogP3.53
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene?
The IUPAC name of 5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene (CID 23154213) is 5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene is Cc1cc(CBr)cc([N+](=O)[O-])c1N=C=S.
What is the InChIKey of 5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene?
The InChIKey is MTVNRENUDAIJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2S/c1-6-2-7(4-10)3-8(12(13)14)9(6)11-5-15/h2-3H,4H2,1H3.
What are the key properties of 5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene?
5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene has a molecular weight of 287.14 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-isothiocyanato-1-methyl-3-nitrobenzene is sourced from PubChem (CID 23154213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).