ethyl 3-isocyanatoprop-2-enoate;styrene

C14H15NO3 — CID 86748140

IUPACethyl 3-isocyanatoprop-2-enoate;styrene
SMILESC=Cc1ccccc1.CCOC(=O)C=CN=C=O
InChIInChI=1S/C8H8.C6H7NO3/c1-2-8-6-4-3-5-7-8;1-2-10-6(9)3-4-7-5-8/h2-7H,1H2;3-4H,2H2,1H3
InChIKeyKQMHMBGRNDWMGF-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.73
Rot. Bonds4

About ethyl 3-isocyanatoprop-2-enoate;styrene

ethyl 3-isocyanatoprop-2-enoate;styrene (PubChem CID 86748140) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 3-isocyanatoprop-2-enoate;styrene.

Molecular Properties

Compound Nameethyl 3-isocyanatoprop-2-enoate;styrene
PubChem CID86748140
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 3-isocyanatoprop-2-enoate;styrene
SMILESC=Cc1ccccc1.CCOC(=O)C=CN=C=O
InChIInChI=1S/C8H8.C6H7NO3/c1-2-8-6-4-3-5-7-8;1-2-10-6(9)3-4-7-5-8/h2-7H,1H2;3-4H,2H2,1H3
InChIKeyKQMHMBGRNDWMGF-UHFFFAOYSA-N
XLogP2.73
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.73
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 (E)-3-isocyanatoprop-2-enoate
CID 87602389
ethyl (E)-but-2-enoate;styrene
CID 174773304
4-ethoxy-4-oxobut-2-enoic acid;styrene
CID 67582613
dibutyl but-2-enedioate;styrene
CID 70528436
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl 2-methylbutanoate;styrene
CID 91021086
styrene;tridecyl prop-2-enoate
CID 70120047
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035

Frequently Asked Questions

What is the IUPAC name of ethyl 3-isocyanatoprop-2-enoate;styrene?
The IUPAC name of ethyl 3-isocyanatoprop-2-enoate;styrene (CID 86748140) is ethyl 3-isocyanatoprop-2-enoate;styrene.
What is the SMILES notation for ethyl 3-isocyanatoprop-2-enoate;styrene?
The canonical SMILES for ethyl 3-isocyanatoprop-2-enoate;styrene is C=Cc1ccccc1.CCOC(=O)C=CN=C=O.
What is the InChIKey of ethyl 3-isocyanatoprop-2-enoate;styrene?
The InChIKey is KQMHMBGRNDWMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C6H7NO3/c1-2-8-6-4-3-5-7-8;1-2-10-6(9)3-4-7-5-8/h2-7H,1H2;3-4H,2H2,1H3.
What are the key properties of ethyl 3-isocyanatoprop-2-enoate;styrene?
ethyl 3-isocyanatoprop-2-enoate;styrene has a molecular weight of 245.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isocyanatoprop-2-enoate;styrene is sourced from PubChem (CID 86748140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).