ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate

C11H11NO3 — CID 15856076

IUPACethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate
SMILESCCOC(=O)/C(=C/C1C=CC=C1)N=C=O
InChIInChI=1S/C11H11NO3/c1-2-15-11(14)10(12-8-13)7-9-5-3-4-6-9/h3-7,9H,2H2,1H3/b10-7-
InChIKeyTXFJRGUKCYEBHS-YFHOEESVSA-N
MW205.21 g/mol
LogP1.51
Rot. Bonds4

About ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate

ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate (PubChem CID 15856076) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate
PubChem CID15856076
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Nameethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate
SMILESCCOC(=O)/C(=C/C1C=CC=C1)N=C=O
InChIInChI=1S/C11H11NO3/c1-2-15-11(14)10(12-8-13)7-9-5-3-4-6-9/h3-7,9H,2H2,1H3/b10-7-
InChIKeyTXFJRGUKCYEBHS-YFHOEESVSA-N
XLogP1.51
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate
CID 54395864
ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate
CID 174530632
propan-2-yl 2-isocyanatopent-2-enoate
CID 54127888
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
CID 159370772
CID 159370772
diethyl 2-nitrosobut-2-enedioate
CID 123396448
sodium;ethyl carbonochloridate;hydroxide
CID 159645066
potassium 2-ethoxy-2-oxoacetate
CID 23678856
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl 2-methyl-3-oxoprop-2-enoate
CID 15062324
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
ethyl N-(cyclohepta-2,4,6-trien-1-ylmethyl)carbamate
CID 165351766

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate (CID 15856076) is ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate is CCOC(=O)/C(=C/C1C=CC=C1)N=C=O.
What is the InChIKey of ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate?
The InChIKey is TXFJRGUKCYEBHS-YFHOEESVSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-15-11(14)10(12-8-13)7-9-5-3-4-6-9/h3-7,9H,2H2,1H3/b10-7-.
What are the key properties of ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate?
ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate has a molecular weight of 205.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-cyclopenta-2,4-dien-1-yl-2-isocyanatoprop-2-enoate is sourced from PubChem (CID 15856076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).