2-isocyanatoethyl (E)-2-ethylbut-2-enoate

C9H13NO3 — CID 87135102

IUPAC2-isocyanatoethyl (E)-2-ethylbut-2-enoate
SMILESC/C=C(\CC)C(=O)OCCN=C=O
InChIInChI=1S/C9H13NO3/c1-3-8(4-2)9(12)13-6-5-10-7-11/h3H,4-6H2,1-2H3/b8-3+
InChIKeyMJWPQBUIIWFDQW-FPYGCLRLSA-N
MW183.21 g/mol
LogP1.22
Rot. Bonds5

About 2-isocyanatoethyl (E)-2-ethylbut-2-enoate

2-isocyanatoethyl (E)-2-ethylbut-2-enoate (PubChem CID 87135102) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-isocyanatoethyl (E)-2-ethylbut-2-enoate.

Molecular Properties

Compound Name2-isocyanatoethyl (E)-2-ethylbut-2-enoate
PubChem CID87135102
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-isocyanatoethyl (E)-2-ethylbut-2-enoate
SMILESC/C=C(\CC)C(=O)OCCN=C=O
InChIInChI=1S/C9H13NO3/c1-3-8(4-2)9(12)13-6-5-10-7-11/h3H,4-6H2,1-2H3/b8-3+
InChIKeyMJWPQBUIIWFDQW-FPYGCLRLSA-N
XLogP1.22
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.22
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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Related Compounds

2-isocyanatoethyl 2-methylidenebutanoate
CID 87903090
2-isocyanatoethyl acetate
CID 13135080
decyl (E)-2-ethylbut-2-enoate
CID 164546681
2-(2-ethylbut-2-enoyloxy)ethyl-trimethylazanium
CID 523165
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
CID 88712916
2-isocyanatoethyl 3-methyl-2-propan-2-ylbutanoate
CID 134301739
2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate
CID 163791335
4-isocyanatobutyl (E)-but-2-enoate
CID 87560127
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate
CID 90352979
5-isocyanatopentyl (E)-but-2-enoate
CID 87826834

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethyl (E)-2-ethylbut-2-enoate?
The IUPAC name of 2-isocyanatoethyl (E)-2-ethylbut-2-enoate (CID 87135102) is 2-isocyanatoethyl (E)-2-ethylbut-2-enoate.
What is the SMILES notation for 2-isocyanatoethyl (E)-2-ethylbut-2-enoate?
The canonical SMILES for 2-isocyanatoethyl (E)-2-ethylbut-2-enoate is C/C=C(\CC)C(=O)OCCN=C=O.
What is the InChIKey of 2-isocyanatoethyl (E)-2-ethylbut-2-enoate?
The InChIKey is MJWPQBUIIWFDQW-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-8(4-2)9(12)13-6-5-10-7-11/h3H,4-6H2,1-2H3/b8-3+.
What are the key properties of 2-isocyanatoethyl (E)-2-ethylbut-2-enoate?
2-isocyanatoethyl (E)-2-ethylbut-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl (E)-2-ethylbut-2-enoate is sourced from PubChem (CID 87135102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).