ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate

C15H13N3O8S — CID 3090782

IUPACethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O8S/c1-2-25-15(19)16-27(24,14-6-4-3-5-13(14)18(22)23)26-12-9-7-11(8-10-12)17(20)21/h3-10H,2H2,1H3
InChIKeyNXTAREKTBZLSCB-UHFFFAOYSA-N
MW395.35 g/mol
LogP3.48
Rot. Bonds6

About ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate

ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate (PubChem CID 3090782) has the molecular formula C15H13N3O8S and a molecular weight of 395.35 g/mol. Its IUPAC name is ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate
PubChem CID3090782
Molecular FormulaC15H13N3O8S
Molecular Weight395.35 g/mol
Exact Mass395.04
IUPAC Nameethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O8S/c1-2-25-15(19)16-27(24,14-6-4-3-5-13(14)18(22)23)26-12-9-7-11(8-10-12)17(20)21/h3-10H,2H2,1H3
InChIKeyNXTAREKTBZLSCB-UHFFFAOYSA-N
XLogP3.48
TPSA151.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 59674069
ethyl 2-(2-nitrophenyl)sulfonylpentanoate
CID 83037327
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50894192
methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane
CID 51528201
ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate
CID 59673988
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
nitrobenzene;(4-nitrophenyl) N-ethylsulfamate
CID 91268320
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
N-(4-ethoxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 26949935
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate (CID 3090782) is ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate is CCOC(=O)N=S(=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate?
The InChIKey is NXTAREKTBZLSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O8S/c1-2-25-15(19)16-27(24,14-6-4-3-5-13(14)18(22)23)26-12-9-7-11(8-10-12)17(20)21/h3-10H,2H2,1H3.
What are the key properties of ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate?
ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate has a molecular weight of 395.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate is sourced from PubChem (CID 3090782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).