methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate

C10H10ClNO4S — CID 175347060

IUPACmethyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(CSC)c1Cl
InChIInChI=1S/C10H10ClNO4S/c1-16-10(13)6-3-4-8(12(14)15)7(5-17-2)9(6)11/h3-4H,5H2,1-2H3
InChIKeyGMVDVLTXUNQOLL-UHFFFAOYSA-N
MW275.71 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate

methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate (PubChem CID 175347060) has the molecular formula C10H10ClNO4S and a molecular weight of 275.71 g/mol. Its IUPAC name is methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate
PubChem CID175347060
Molecular FormulaC10H10ClNO4S
Molecular Weight275.71 g/mol
Exact Mass275.00
IUPAC Namemethyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(CSC)c1Cl
InChIInChI=1S/C10H10ClNO4S/c1-16-10(13)6-3-4-8(12(14)15)7(5-17-2)9(6)11/h3-4H,5H2,1-2H3
InChIKeyGMVDVLTXUNQOLL-UHFFFAOYSA-N
XLogP2.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate
CID 18950285
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate
CID 171016970
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
CID 90819831
methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
methyl 2-formyl-3-methyl-4-nitrobenzoate
CID 156780606

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate?
The IUPAC name of methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate (CID 175347060) is methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(CSC)c1Cl.
What is the InChIKey of methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate?
The InChIKey is GMVDVLTXUNQOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4S/c1-16-10(13)6-3-4-8(12(14)15)7(5-17-2)9(6)11/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate?
methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate has a molecular weight of 275.71 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate is sourced from PubChem (CID 175347060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).