1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate

C10H8ClNO6 — CID 4590861

IUPAC1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate
SMILESCC(OC(=O)Cl)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H8ClNO6/c1-5(18-10(11)13)6-2-8-9(17-4-16-8)3-7(6)12(14)15/h2-3,5H,4H2,1H3
InChIKeyLLQGXKKNTCFHEE-UHFFFAOYSA-N
MW273.63 g/mol
LogP2.76
Rot. Bonds3

About 1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate

1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate (PubChem CID 4590861) has the molecular formula C10H8ClNO6 and a molecular weight of 273.63 g/mol. Its IUPAC name is 1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate.

Molecular Properties

Compound Name1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate
PubChem CID4590861
Molecular FormulaC10H8ClNO6
Molecular Weight273.63 g/mol
Exact Mass273.00
IUPAC Name1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate
SMILESCC(OC(=O)Cl)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H8ClNO6/c1-5(18-10(11)13)6-2-8-9(17-4-16-8)3-7(6)12(14)15/h2-3,5H,4H2,1H3
InChIKeyLLQGXKKNTCFHEE-UHFFFAOYSA-N
XLogP2.76
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.63
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate?
The IUPAC name of 1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate (CID 4590861) is 1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate.
What is the SMILES notation for 1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate?
The canonical SMILES for 1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate is CC(OC(=O)Cl)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate?
The InChIKey is LLQGXKKNTCFHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO6/c1-5(18-10(11)13)6-2-8-9(17-4-16-8)3-7(6)12(14)15/h2-3,5H,4H2,1H3.
What are the key properties of 1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate?
1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate has a molecular weight of 273.63 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate is sourced from PubChem (CID 4590861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).