(4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate

C11H12N2O6S — CID 102596203

IUPAC(4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate
SMILESCC(C)=CC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6S/c1-8(2)7-11(14)12-20(17,18)19-10-5-3-9(4-6-10)13(15)16/h3-7H,1-2H3,(H,12,14)
InChIKeyIKPJYAGYJSIDAD-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.30
Rot. Bonds5

About (4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate

(4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate (PubChem CID 102596203) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is (4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate
PubChem CID102596203
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name(4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate
SMILESCC(C)=CC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6S/c1-8(2)7-11(14)12-20(17,18)19-10-5-3-9(4-6-10)13(15)16/h3-7H,1-2H3,(H,12,14)
InChIKeyIKPJYAGYJSIDAD-UHFFFAOYSA-N
XLogP1.30
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-[4-(4-nitrophenoxy)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate?
The IUPAC name of (4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate (CID 102596203) is (4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate.
What is the SMILES notation for (4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate?
The canonical SMILES for (4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate is CC(C)=CC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate?
The InChIKey is IKPJYAGYJSIDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-8(2)7-11(14)12-20(17,18)19-10-5-3-9(4-6-10)13(15)16/h3-7H,1-2H3,(H,12,14).
What are the key properties of (4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate?
(4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate has a molecular weight of 300.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate is sourced from PubChem (CID 102596203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).