(1-chloro-2-isocyanatoethyl) acetate

C5H6ClNO3 — CID 12509708

IUPAC(1-chloro-2-isocyanatoethyl) acetate
SMILESCC(=O)OC(Cl)CN=C=O
InChIInChI=1S/C5H6ClNO3/c1-4(9)10-5(6)2-7-3-8/h5H,2H2,1H3
InChIKeyGGUWJIWQAHQLAJ-UHFFFAOYSA-N
MW163.56 g/mol
LogP0.45
Rot. Bonds3

About (1-chloro-2-isocyanatoethyl) acetate

(1-chloro-2-isocyanatoethyl) acetate (PubChem CID 12509708) has the molecular formula C5H6ClNO3 and a molecular weight of 163.56 g/mol. Its IUPAC name is (1-chloro-2-isocyanatoethyl) acetate.

Molecular Properties

Compound Name(1-chloro-2-isocyanatoethyl) acetate
PubChem CID12509708
Molecular FormulaC5H6ClNO3
Molecular Weight163.56 g/mol
Exact Mass163.00
IUPAC Name(1-chloro-2-isocyanatoethyl) acetate
SMILESCC(=O)OC(Cl)CN=C=O
InChIInChI=1S/C5H6ClNO3/c1-4(9)10-5(6)2-7-3-8/h5H,2H2,1H3
InChIKeyGGUWJIWQAHQLAJ-UHFFFAOYSA-N
XLogP0.45
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.56
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-isocyanato-3-methylbutane
CID 57195138
2-chloro-3-isocyanatopropanenitrile
CID 12568233
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
CID 20622388
CID 20622388
1-(1,2-dichloroethoxy)ethyl acetate
CID 19766036
2-isocyanatoethyl acetate
CID 13135080
5-isocyanato-4-isocyanatooxy-2-methylpent-1-en-3-one
CID 19604704
(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 165178525
3-isocyanatobutan-2-yl acetate
CID 90360581
[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 154337142
1-isocyanatobutan-2-ol
CID 20685313
1-(2-acetyloxypropyldiazenyl)propan-2-yl acetate
CID 22363633

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-isocyanatoethyl) acetate?
The IUPAC name of (1-chloro-2-isocyanatoethyl) acetate (CID 12509708) is (1-chloro-2-isocyanatoethyl) acetate.
What is the SMILES notation for (1-chloro-2-isocyanatoethyl) acetate?
The canonical SMILES for (1-chloro-2-isocyanatoethyl) acetate is CC(=O)OC(Cl)CN=C=O.
What is the InChIKey of (1-chloro-2-isocyanatoethyl) acetate?
The InChIKey is GGUWJIWQAHQLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNO3/c1-4(9)10-5(6)2-7-3-8/h5H,2H2,1H3.
What are the key properties of (1-chloro-2-isocyanatoethyl) acetate?
(1-chloro-2-isocyanatoethyl) acetate has a molecular weight of 163.56 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-isocyanatoethyl) acetate is sourced from PubChem (CID 12509708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).