methyl 4-(4-isocyanatophenyl)but-3-enoate

C12H11NO3 — CID 170500997

IUPACmethyl 4-(4-isocyanatophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(N=C=O)cc1
InChIInChI=1S/C12H11NO3/c1-16-12(15)4-2-3-10-5-7-11(8-6-10)13-9-14/h2-3,5-8H,4H2,1H3
InChIKeyYKTDSVUPPULYCX-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.23
Rot. Bonds4

About methyl 4-(4-isocyanatophenyl)but-3-enoate

methyl 4-(4-isocyanatophenyl)but-3-enoate (PubChem CID 170500997) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 4-(4-isocyanatophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(4-isocyanatophenyl)but-3-enoate
PubChem CID170500997
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 4-(4-isocyanatophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(N=C=O)cc1
InChIInChI=1S/C12H11NO3/c1-16-12(15)4-2-3-10-5-7-11(8-6-10)13-9-14/h2-3,5-8H,4H2,1H3
InChIKeyYKTDSVUPPULYCX-UHFFFAOYSA-N
XLogP2.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.23
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-isocyanatophenyl)but-3-enoate?
The IUPAC name of methyl 4-(4-isocyanatophenyl)but-3-enoate (CID 170500997) is methyl 4-(4-isocyanatophenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(4-isocyanatophenyl)but-3-enoate?
The canonical SMILES for methyl 4-(4-isocyanatophenyl)but-3-enoate is COC(=O)CC=Cc1ccc(N=C=O)cc1.
What is the InChIKey of methyl 4-(4-isocyanatophenyl)but-3-enoate?
The InChIKey is YKTDSVUPPULYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-12(15)4-2-3-10-5-7-11(8-6-10)13-9-14/h2-3,5-8H,4H2,1H3.
What are the key properties of methyl 4-(4-isocyanatophenyl)but-3-enoate?
methyl 4-(4-isocyanatophenyl)but-3-enoate has a molecular weight of 217.22 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-isocyanatophenyl)but-3-enoate is sourced from PubChem (CID 170500997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).