1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene

C9H8N2O2S — CID 103110809

IUPAC1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene
SMILESCc1c(CN=C=S)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O2S/c1-7-8(5-10-6-14)3-2-4-9(7)11(12)13/h2-4H,5H2,1H3
InChIKeyREZZQTAYKIGPOM-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.51
Rot. Bonds3

About 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene

1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene (PubChem CID 103110809) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene
PubChem CID103110809
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene
SMILESCc1c(CN=C=S)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O2S/c1-7-8(5-10-6-14)3-2-4-9(7)11(12)13/h2-4H,5H2,1H3
InChIKeyREZZQTAYKIGPOM-UHFFFAOYSA-N
XLogP2.51
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.51
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-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
(2-methyl-3-nitrophenyl)methanesulfonyl fluoride
CID 165461369
N-[2-(2-methyl-3-nitrophenyl)ethoxy]methanimine
CID 141443680
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene
CID 63559935
1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine
CID 103111167
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile
CID 65376611
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
1-(2-fluoroethoxymethyl)-2-methyl-3-nitrobenzene
CID 15058786

Frequently Asked Questions

What is the IUPAC name of 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene?
The IUPAC name of 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene (CID 103110809) is 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene is Cc1c(CN=C=S)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene?
The InChIKey is REZZQTAYKIGPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-7-8(5-10-6-14)3-2-4-9(7)11(12)13/h2-4H,5H2,1H3.
What are the key properties of 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene?
1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene has a molecular weight of 208.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene is sourced from PubChem (CID 103110809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).