[4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate

C12H13ClN2O5 — CID 10357474

IUPAC[4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COC(=O)N(CCCl)N=O)cc1
InChIInChI=1S/C12H13ClN2O5/c1-9(16)20-11-4-2-10(3-5-11)8-19-12(17)15(14-18)7-6-13/h2-5H,6-8H2,1H3
InChIKeyLHKIHOGTIXOCOK-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.47
Rot. Bonds6

About [4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate

[4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate (PubChem CID 10357474) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is [4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate
PubChem CID10357474
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name[4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COC(=O)N(CCCl)N=O)cc1
InChIInChI=1S/C12H13ClN2O5/c1-9(16)20-11-4-2-10(3-5-11)8-19-12(17)15(14-18)7-6-13/h2-5H,6-8H2,1H3
InChIKeyLHKIHOGTIXOCOK-UHFFFAOYSA-N
XLogP2.47
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate?
The IUPAC name of [4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate (CID 10357474) is [4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate.
What is the SMILES notation for [4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate?
The canonical SMILES for [4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate is CC(=O)Oc1ccc(COC(=O)N(CCCl)N=O)cc1.
What is the InChIKey of [4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate?
The InChIKey is LHKIHOGTIXOCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-9(16)20-11-4-2-10(3-5-11)8-19-12(17)15(14-18)7-6-13/h2-5H,6-8H2,1H3.
What are the key properties of [4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate?
[4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate has a molecular weight of 300.70 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate is sourced from PubChem (CID 10357474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).