2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate

C12H16N2O6S — CID 65381054

IUPAC2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate
SMILESCc1c(C(=O)OCC(C)C)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S/c1-7(2)6-20-12(15)10-4-9(14(16)17)5-11(8(10)3)21(13,18)19/h4-5,7H,6H2,1-3H3,(H2,13,18,19)
InChIKeyZAMKAGKXNVGVMV-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.36
Rot. Bonds5

About 2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate

2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate (PubChem CID 65381054) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate
PubChem CID65381054
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate
SMILESCc1c(C(=O)OCC(C)C)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S/c1-7(2)6-20-12(15)10-4-9(14(16)17)5-11(8(10)3)21(13,18)19/h4-5,7H,6H2,1-3H3,(H2,13,18,19)
InChIKeyZAMKAGKXNVGVMV-UHFFFAOYSA-N
XLogP1.36
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65382101
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890756
2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate
CID 65382478
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
2-(2-methylpropoxy)-5-nitrobenzenesulfonamide
CID 43164364
2-chloro-5-nitro-N-propan-2-yl-3-sulfamoylbenzamide
CID 65373812
2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368839
2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate
CID 106450497
2-methylpropyl 4-methyl-3-sulfamoylbenzoate
CID 60730483
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-methylpropyl 2-(2-methylpropoxysulfonyl)benzoate
CID 90417764

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate?
The IUPAC name of 2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate (CID 65381054) is 2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate.
What is the SMILES notation for 2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate?
The canonical SMILES for 2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate is Cc1c(C(=O)OCC(C)C)cc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate?
The InChIKey is ZAMKAGKXNVGVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-7(2)6-20-12(15)10-4-9(14(16)17)5-11(8(10)3)21(13,18)19/h4-5,7H,6H2,1-3H3,(H2,13,18,19).
What are the key properties of 2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate?
2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate has a molecular weight of 316.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate is sourced from PubChem (CID 65381054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).