bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate

C6H8N10O21 — CID 139202149

IUPACbis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate
SMILESO.O=C(N[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].O=C(N[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/2C3H3N5O10.H2O/c2*9-2(4-8(16)17)18-1-3(5(10)11,6(12)13)7(14)15;/h2*1H2,(H,4,9);1H2
InChIKeyXVPQBXRXKGOKIL-UHFFFAOYSA-N
MW556.18 g/mol
LogP-4.05
Rot. Bonds12

About bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate

bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate (PubChem CID 139202149) has the molecular formula C6H8N10O21 and a molecular weight of 556.18 g/mol. Its IUPAC name is bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate.

Molecular Properties

Compound Namebis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate
PubChem CID139202149
Molecular FormulaC6H8N10O21
Molecular Weight556.18 g/mol
Exact Mass555.99
IUPAC Namebis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate
SMILESO.O=C(N[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].O=C(N[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/2C3H3N5O10.H2O/c2*9-2(4-8(16)17)18-1-3(5(10)11,6(12)13)7(14)15;/h2*1H2,(H,4,9);1H2
InChIKeyXVPQBXRXKGOKIL-UHFFFAOYSA-N
XLogP-4.05
TPSA453.28 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.18
LogP ≤ 5-4.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate
CID 21412081
azane;methyl N-nitrocarbamate
CID 12859349
1-nitro-2-(2,2,2-trinitroethyl)guanidine
CID 12938666
1,3-dinitrourea
CID 10866514
3,3,3-trinitropropan-1-amine
CID 23423628
1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
CID 119096859
azane;hydroxylamine;N-hydroxynitramide
CID 173388904
dinitrooxylead;hexahydrate
CID 134612850
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
CID 23263184
2,2-dinitropropoxymethanethioic S-acid
CID 88732925
methyl 2-[bis(2,2-dinitropropyl)amino]acetate
CID 23314308

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate?
The IUPAC name of bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate (CID 139202149) is bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate.
What is the SMILES notation for bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate?
The canonical SMILES for bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate is O.O=C(N[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].O=C(N[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate?
The InChIKey is XVPQBXRXKGOKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H3N5O10.H2O/c2*9-2(4-8(16)17)18-1-3(5(10)11,6(12)13)7(14)15;/h2*1H2,(H,4,9);1H2.
What are the key properties of bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate?
bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate has a molecular weight of 556.18 g/mol, XLogP of -4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate is sourced from PubChem (CID 139202149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).