[3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate

C10H5N5O6 — CID 22076532

IUPAC[3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate
SMILESN#CNC(=O)Oc1cc(OC(=O)NC#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H5N5O6/c11-4-13-9(16)20-7-1-6(15(18)19)2-8(3-7)21-10(17)14-5-12/h1-3H,(H,13,16)(H,14,17)
InChIKeyCLKYQPHZWUQEEY-UHFFFAOYSA-N
MW291.18 g/mol
LogP0.73
Rot. Bonds3

About [3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate

[3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate (PubChem CID 22076532) has the molecular formula C10H5N5O6 and a molecular weight of 291.18 g/mol. Its IUPAC name is [3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate.

Molecular Properties

Compound Name[3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate
PubChem CID22076532
Molecular FormulaC10H5N5O6
Molecular Weight291.18 g/mol
Exact Mass291.02
IUPAC Name[3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate
SMILESN#CNC(=O)Oc1cc(OC(=O)NC#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H5N5O6/c11-4-13-9(16)20-7-1-6(15(18)19)2-8(3-7)21-10(17)14-5-12/h1-3H,(H,13,16)(H,14,17)
InChIKeyCLKYQPHZWUQEEY-UHFFFAOYSA-N
XLogP0.73
TPSA167.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-carboxyoxy-5-nitrophenyl) hydrogen carbonate
CID 54441745
(3,5-dinitrophenyl) cyanate
CID 143526449
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
(3-carbamoyl-5-nitrophenyl) acetate
CID 165120816
3,5-dinitrobenzonitrile
CID 20062
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(3-methyl-5-nitrophenyl) prop-2-enoate
CID 139661084
(4-nitrophenyl) N-chlorosulfonylcarbamate
CID 13382505
chloro 3-methoxy-5-nitrobenzoate
CID 140756231
(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate
CID 169150607
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
CID 57465046
CID 57465046

Frequently Asked Questions

What is the IUPAC name of [3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate?
The IUPAC name of [3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate (CID 22076532) is [3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate.
What is the SMILES notation for [3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate?
The canonical SMILES for [3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate is N#CNC(=O)Oc1cc(OC(=O)NC#N)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate?
The InChIKey is CLKYQPHZWUQEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N5O6/c11-4-13-9(16)20-7-1-6(15(18)19)2-8(3-7)21-10(17)14-5-12/h1-3H,(H,13,16)(H,14,17).
What are the key properties of [3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate?
[3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate has a molecular weight of 291.18 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanocarbamoyloxy)-5-nitrophenyl] N-cyanocarbamate is sourced from PubChem (CID 22076532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).