3-isocyanatopropyl acetate

C6H9NO3 — CID 19802246

IUPAC3-isocyanatopropyl acetate
SMILESCC(=O)OCCCN=C=O
InChIInChI=1S/C6H9NO3/c1-6(9)10-4-2-3-7-5-8/h2-4H2,1H3
InChIKeyZILVRKDYRLOKBJ-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.28
Rot. Bonds4

About 3-isocyanatopropyl acetate

3-isocyanatopropyl acetate (PubChem CID 19802246) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 3-isocyanatopropyl acetate.

Molecular Properties

Compound Name3-isocyanatopropyl acetate
PubChem CID19802246
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name3-isocyanatopropyl acetate
SMILESCC(=O)OCCCN=C=O
InChIInChI=1S/C6H9NO3/c1-6(9)10-4-2-3-7-5-8/h2-4H2,1H3
InChIKeyZILVRKDYRLOKBJ-UHFFFAOYSA-N
XLogP0.28
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butyl isocyanatoacetate
CID 86921
2-Isocyanatoethyl propionate
CID 134347
Methyl 3-isocyanatopropanoate
CID 2769480
Ethyl 3-isocyanatopropanoate
CID 2733373
2-Isocyanatoethyl acetate
CID 13135080
1-Ethoxy-3-isocyanatopropane
CID 15430779
Propan-2-yl 3-isocyanatopropanoate
CID 28505696
Acetic acid, isocyanato-, propyl ester
CID 20186645
Propyl 3-isocyanatopropanoate
CID 20254755
1-Isocyanatobutyl acetate
CID 20363259
1-Isocyanatoethyl propanoate
CID 20508417
1-Isocyanatoethyl acetate
CID 22560969

Frequently Asked Questions

What is the IUPAC name of 3-isocyanatopropyl acetate?
The IUPAC name of 3-isocyanatopropyl acetate (CID 19802246) is 3-isocyanatopropyl acetate.
What is the SMILES notation for 3-isocyanatopropyl acetate?
The canonical SMILES for 3-isocyanatopropyl acetate is CC(=O)OCCCN=C=O.
What is the InChIKey of 3-isocyanatopropyl acetate?
The InChIKey is ZILVRKDYRLOKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-6(9)10-4-2-3-7-5-8/h2-4H2,1H3.
What are the key properties of 3-isocyanatopropyl acetate?
3-isocyanatopropyl acetate has a molecular weight of 143.14 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatopropyl acetate is sourced from PubChem (CID 19802246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).