(4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate

C8H8ClN3O6S — CID 15330068

IUPAC(4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate
SMILESO=NN(CCCl)S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8ClN3O6S/c9-5-6-11(10-13)19(16,17)18-8-3-1-7(2-4-8)12(14)15/h1-4H,5-6H2
InChIKeyIKOWLZRLCMICSH-UHFFFAOYSA-N
MW309.69 g/mol
LogP1.44
Rot. Bonds7

About (4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate

(4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate (PubChem CID 15330068) has the molecular formula C8H8ClN3O6S and a molecular weight of 309.69 g/mol. Its IUPAC name is (4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate
PubChem CID15330068
Molecular FormulaC8H8ClN3O6S
Molecular Weight309.69 g/mol
Exact Mass308.98
IUPAC Name(4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate
SMILESO=NN(CCCl)S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8ClN3O6S/c9-5-6-11(10-13)19(16,17)18-8-3-1-7(2-4-8)12(14)15/h1-4H,5-6H2
InChIKeyIKOWLZRLCMICSH-UHFFFAOYSA-N
XLogP1.44
TPSA119.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.69
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) N-(2-chloroethyl)sulfamate
CID 15330060
(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574321
[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate
CID 10620922
4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride
CID 158614398
nitrobenzene;(4-nitrophenyl) N-ethylsulfamate
CID 91268320
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CID 143366644
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid
CID 172701691
(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
1,4-dinitrobenzene;nitrous acid
CID 174371180
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate?
The IUPAC name of (4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate (CID 15330068) is (4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate.
What is the SMILES notation for (4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate?
The canonical SMILES for (4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate is O=NN(CCCl)S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate?
The InChIKey is IKOWLZRLCMICSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O6S/c9-5-6-11(10-13)19(16,17)18-8-3-1-7(2-4-8)12(14)15/h1-4H,5-6H2.
What are the key properties of (4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate?
(4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate has a molecular weight of 309.69 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate is sourced from PubChem (CID 15330068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).