3-isocyanatopropyl (E)-2-ethylbut-2-enoate

C10H15NO3 — CID 87135214

IUPAC3-isocyanatopropyl (E)-2-ethylbut-2-enoate
SMILESC/C=C(\CC)C(=O)OCCCN=C=O
InChIInChI=1S/C10H15NO3/c1-3-9(4-2)10(13)14-7-5-6-11-8-12/h3H,4-7H2,1-2H3/b9-3+
InChIKeyBWAXYTJMNBNTSD-YCRREMRBSA-N
MW197.23 g/mol
LogP1.61
Rot. Bonds6

About 3-isocyanatopropyl (E)-2-ethylbut-2-enoate

3-isocyanatopropyl (E)-2-ethylbut-2-enoate (PubChem CID 87135214) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-isocyanatopropyl (E)-2-ethylbut-2-enoate.

Molecular Properties

Compound Name3-isocyanatopropyl (E)-2-ethylbut-2-enoate
PubChem CID87135214
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-isocyanatopropyl (E)-2-ethylbut-2-enoate
SMILESC/C=C(\CC)C(=O)OCCCN=C=O
InChIInChI=1S/C10H15NO3/c1-3-9(4-2)10(13)14-7-5-6-11-8-12/h3H,4-7H2,1-2H3/b9-3+
InChIKeyBWAXYTJMNBNTSD-YCRREMRBSA-N
XLogP1.61
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.61
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanatopropyl (E)-2-ethylbut-2-enoate?
The IUPAC name of 3-isocyanatopropyl (E)-2-ethylbut-2-enoate (CID 87135214) is 3-isocyanatopropyl (E)-2-ethylbut-2-enoate.
What is the SMILES notation for 3-isocyanatopropyl (E)-2-ethylbut-2-enoate?
The canonical SMILES for 3-isocyanatopropyl (E)-2-ethylbut-2-enoate is C/C=C(\CC)C(=O)OCCCN=C=O.
What is the InChIKey of 3-isocyanatopropyl (E)-2-ethylbut-2-enoate?
The InChIKey is BWAXYTJMNBNTSD-YCRREMRBSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-9(4-2)10(13)14-7-5-6-11-8-12/h3H,4-7H2,1-2H3/b9-3+.
What are the key properties of 3-isocyanatopropyl (E)-2-ethylbut-2-enoate?
3-isocyanatopropyl (E)-2-ethylbut-2-enoate has a molecular weight of 197.23 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatopropyl (E)-2-ethylbut-2-enoate is sourced from PubChem (CID 87135214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).