1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate

C7H12ClNO6 — CID 59614875

IUPAC1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate
SMILESCC(Cl)OC(=O)OCC[C@@H](C)O[N+](=O)[O-]
InChIInChI=1S/C7H12ClNO6/c1-5(15-9(11)12)3-4-13-7(10)14-6(2)8/h5-6H,3-4H2,1-2H3/t5-,6?/m1/s1
InChIKeyJIHMROAIPFPYSE-LWOQYNTDSA-N
MW241.63 g/mol
LogP1.71
Rot. Bonds6

About 1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate

1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate (PubChem CID 59614875) has the molecular formula C7H12ClNO6 and a molecular weight of 241.63 g/mol. Its IUPAC name is 1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate.

Molecular Properties

Compound Name1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate
PubChem CID59614875
Molecular FormulaC7H12ClNO6
Molecular Weight241.63 g/mol
Exact Mass241.04
IUPAC Name1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate
SMILESCC(Cl)OC(=O)OCC[C@@H](C)O[N+](=O)[O-]
InChIInChI=1S/C7H12ClNO6/c1-5(15-9(11)12)3-4-13-7(10)14-6(2)8/h5-6H,3-4H2,1-2H3/t5-,6?/m1/s1
InChIKeyJIHMROAIPFPYSE-LWOQYNTDSA-N
XLogP1.71
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate?
The IUPAC name of 1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate (CID 59614875) is 1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate.
What is the SMILES notation for 1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate?
The canonical SMILES for 1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate is CC(Cl)OC(=O)OCC[C@@H](C)O[N+](=O)[O-].
What is the InChIKey of 1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate?
The InChIKey is JIHMROAIPFPYSE-LWOQYNTDSA-N. The full InChI is InChI=1S/C7H12ClNO6/c1-5(15-9(11)12)3-4-13-7(10)14-6(2)8/h5-6H,3-4H2,1-2H3/t5-,6?/m1/s1.
What are the key properties of 1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate?
1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate has a molecular weight of 241.63 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate is sourced from PubChem (CID 59614875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).