(1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate

C10H11NO5 — CID 87270887

IUPAC(1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate
SMILESC=CC(=O)OC(CC)(N=C=O)OC(=O)C=C
InChIInChI=1S/C10H11NO5/c1-4-8(13)15-10(6-3,11-7-12)16-9(14)5-2/h4-5H,1-2,6H2,3H3
InChIKeyVYPWEIIIDGAJRT-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.84
Rot. Bonds6

About (1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate

(1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate (PubChem CID 87270887) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is (1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate.

Molecular Properties

Compound Name(1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate
PubChem CID87270887
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name(1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate
SMILESC=CC(=O)OC(CC)(N=C=O)OC(=O)C=C
InChIInChI=1S/C10H11NO5/c1-4-8(13)15-10(6-3,11-7-12)16-9(14)5-2/h4-5H,1-2,6H2,3H3
InChIKeyVYPWEIIIDGAJRT-UHFFFAOYSA-N
XLogP0.84
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-ethylpent-1-en-3-yl prop-2-enoate
CID 135009193
tert-butyl prop-2-enoate
CID 158231977
(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141231791
2-ethyl-2-prop-2-enoyloxypropanedioic acid
CID 174894826
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
(2-isocyanato-2-methylpropyl) prop-2-enoate
CID 87301919
tert-butyl prop-2-enoate;methanol
CID 174833528
ethyl prop-2-enoate;methylimino(oxo)methane
CID 160786021
3,4-diethylhexan-3-yl prop-2-enoate
CID 175395988
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
3-methylhexan-3-yl prop-2-enoate
CID 87498844

Frequently Asked Questions

What is the IUPAC name of (1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate?
The IUPAC name of (1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate (CID 87270887) is (1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate.
What is the SMILES notation for (1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate?
The canonical SMILES for (1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate is C=CC(=O)OC(CC)(N=C=O)OC(=O)C=C.
What is the InChIKey of (1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate?
The InChIKey is VYPWEIIIDGAJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-4-8(13)15-10(6-3,11-7-12)16-9(14)5-2/h4-5H,1-2,6H2,3H3.
What are the key properties of (1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate?
(1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate has a molecular weight of 225.20 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate is sourced from PubChem (CID 87270887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).