chloromethyl 2,3-dinitrooxypropyl carbonate

C5H7ClN2O9 — CID 53391848

IUPACchloromethyl 2,3-dinitrooxypropyl carbonate
SMILESO=C(OCCl)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H7ClN2O9/c6-3-15-5(9)14-1-4(17-8(12)13)2-16-7(10)11/h4H,1-3H2
InChIKeyNYQHISQPXSWFMG-UHFFFAOYSA-N
MW274.57 g/mol
LogP0.12
Rot. Bonds8

About chloromethyl 2,3-dinitrooxypropyl carbonate

chloromethyl 2,3-dinitrooxypropyl carbonate (PubChem CID 53391848) has the molecular formula C5H7ClN2O9 and a molecular weight of 274.57 g/mol. Its IUPAC name is chloromethyl 2,3-dinitrooxypropyl carbonate.

Molecular Properties

Compound Namechloromethyl 2,3-dinitrooxypropyl carbonate
PubChem CID53391848
Molecular FormulaC5H7ClN2O9
Molecular Weight274.57 g/mol
Exact Mass273.98
IUPAC Namechloromethyl 2,3-dinitrooxypropyl carbonate
SMILESO=C(OCCl)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H7ClN2O9/c6-3-15-5(9)14-1-4(17-8(12)13)2-16-7(10)11/h4H,1-3H2
InChIKeyNYQHISQPXSWFMG-UHFFFAOYSA-N
XLogP0.12
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.57
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 2,3-dinitrooxypropyl carbonate?
The IUPAC name of chloromethyl 2,3-dinitrooxypropyl carbonate (CID 53391848) is chloromethyl 2,3-dinitrooxypropyl carbonate.
What is the SMILES notation for chloromethyl 2,3-dinitrooxypropyl carbonate?
The canonical SMILES for chloromethyl 2,3-dinitrooxypropyl carbonate is O=C(OCCl)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of chloromethyl 2,3-dinitrooxypropyl carbonate?
The InChIKey is NYQHISQPXSWFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2O9/c6-3-15-5(9)14-1-4(17-8(12)13)2-16-7(10)11/h4H,1-3H2.
What are the key properties of chloromethyl 2,3-dinitrooxypropyl carbonate?
chloromethyl 2,3-dinitrooxypropyl carbonate has a molecular weight of 274.57 g/mol, XLogP of 0.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2,3-dinitrooxypropyl carbonate is sourced from PubChem (CID 53391848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).