(3,5-dinitrophenyl) cyanate

C7H3N3O5 — CID 143526449

IUPAC(3,5-dinitrophenyl) cyanate
SMILESN#COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H3N3O5/c8-4-15-7-2-5(9(11)12)1-6(3-7)10(13)14/h1-3H
InChIKeyXMEXOGWQHYGESP-UHFFFAOYSA-N
MW209.12 g/mol
LogP1.36
Rot. Bonds3

About (3,5-dinitrophenyl) cyanate

(3,5-dinitrophenyl) cyanate (PubChem CID 143526449) has the molecular formula C7H3N3O5 and a molecular weight of 209.12 g/mol. Its IUPAC name is (3,5-dinitrophenyl) cyanate.

Molecular Properties

Compound Name(3,5-dinitrophenyl) cyanate
PubChem CID143526449
Molecular FormulaC7H3N3O5
Molecular Weight209.12 g/mol
Exact Mass209.01
IUPAC Name(3,5-dinitrophenyl) cyanate
SMILESN#COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H3N3O5/c8-4-15-7-2-5(9(11)12)1-6(3-7)10(13)14/h1-3H
InChIKeyXMEXOGWQHYGESP-UHFFFAOYSA-N
XLogP1.36
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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

3,5-dinitrobenzonitrile
CID 20062
1,3-dinitro-5-(nitromethoxy)benzene
CID 57227824
(2-ethyl-4-nitrophenyl) cyanate
CID 21494859
[3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate
CID 22076532
2-cyano-4-nitrophenolate
CID 15373227
2-fluoro-4-(3-fluoro-5-nitrophenoxy)benzonitrile
CID 80752891
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
CID 162138503
2-methyl-3,5-dinitrobenzonitrile
CID 23009745
(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
CID 54441745
2-hydroxy-3-methyl-5-nitrobenzonitrile
CID 21255657
(3-carbamoyl-5-nitrophenyl) acetate
CID 165120816

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl) cyanate?
The IUPAC name of (3,5-dinitrophenyl) cyanate (CID 143526449) is (3,5-dinitrophenyl) cyanate.
What is the SMILES notation for (3,5-dinitrophenyl) cyanate?
The canonical SMILES for (3,5-dinitrophenyl) cyanate is N#COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (3,5-dinitrophenyl) cyanate?
The InChIKey is XMEXOGWQHYGESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O5/c8-4-15-7-2-5(9(11)12)1-6(3-7)10(13)14/h1-3H.
What are the key properties of (3,5-dinitrophenyl) cyanate?
(3,5-dinitrophenyl) cyanate has a molecular weight of 209.12 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl) cyanate is sourced from PubChem (CID 143526449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).