CID 88765184

C2H2CsN4O8 — CID 88765184

IUPAC—
SMILESO=[N+]([O-])CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].[Cs]
InChIInChI=1S/C2H2N4O8.Cs/c7-3(8)1-2(4(9)10,5(11)12)6(13)14;/h1H2;
InChIKeyIKQBPLJOALRNTJ-UHFFFAOYSA-N
MW342.96 g/mol
LogP-1.63
Rot. Bonds5

About CID 88765184

CID 88765184 (PubChem CID 88765184) has the molecular formula C2H2CsN4O8 and a molecular weight of 342.96 g/mol.

Molecular Properties

Compound NameCID 88765184
PubChem CID88765184
Molecular FormulaC2H2CsN4O8
Molecular Weight342.96 g/mol
Exact Mass342.89
IUPAC Name—
SMILESO=[N+]([O-])CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].[Cs]
InChIInChI=1S/C2H2N4O8.Cs/c7-3(8)1-2(4(9)10,5(11)12)6(13)14;/h1H2;
InChIKeyIKQBPLJOALRNTJ-UHFFFAOYSA-N
XLogP-1.63
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.96
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 18956719
3,3,3-trinitropropan-1-amine
CID 23423628
1-chloro-1,1-difluoro-2-nitroethane
CID 13345479
2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
CID 22000470
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1,1,2-trinitroethylbenzene
CID 18981522
4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane
CID 54222441
1-(2-bromoethoxy)-1,1,2-trinitroethane
CID 88642479
2,2-difluoro-3-nitropropanoic acid
CID 87346601
N-(3-azidopropyl)-N-(2,2,2-trinitroethyl)nitramide
CID 12507555

Frequently Asked Questions

What is the IUPAC name of CID 88765184?
The IUPAC name of CID 88765184 (CID 88765184) is not available.
What is the SMILES notation for CID 88765184?
The canonical SMILES for CID 88765184 is O=[N+]([O-])CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].[Cs].
What is the InChIKey of CID 88765184?
The InChIKey is IKQBPLJOALRNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4O8.Cs/c7-3(8)1-2(4(9)10,5(11)12)6(13)14;/h1H2;.
What are the key properties of CID 88765184?
CID 88765184 has a molecular weight of 342.96 g/mol, XLogP of -1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88765184 is sourced from PubChem (CID 88765184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).