ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate

C12H9BrFNO2 — CID 121000648

IUPACethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(C(=O)OCC)=C(/Br)c1cccc(F)c1
InChIInChI=1S/C12H9BrFNO2/c1-3-17-12(16)11(15-2)10(13)8-5-4-6-9(14)7-8/h4-7H,3H2,1H3/b11-10+
InChIKeyPXHWIBIFEIWVBX-ZHACJKMWSA-N
MW298.11 g/mol
LogP3.37
Rot. Bonds3

About ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate

ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate (PubChem CID 121000648) has the molecular formula C12H9BrFNO2 and a molecular weight of 298.11 g/mol. Its IUPAC name is ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate
PubChem CID121000648
Molecular FormulaC12H9BrFNO2
Molecular Weight298.11 g/mol
Exact Mass296.98
IUPAC Nameethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(C(=O)OCC)=C(/Br)c1cccc(F)c1
InChIInChI=1S/C12H9BrFNO2/c1-3-17-12(16)11(15-2)10(13)8-5-4-6-9(14)7-8/h4-7H,3H2,1H3/b11-10+
InChIKeyPXHWIBIFEIWVBX-ZHACJKMWSA-N
XLogP3.37
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate
CID 19983608
ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate
CID 87782683
[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate
CID 178138720
ethyl (Z)-2-acetyloxy-3-amino-3-(3-fluorophenyl)prop-2-enoate
CID 134397365
ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
(3-bromo-4-ethoxyphenyl)-(3-fluorophenyl)methanone
CID 104656786
3-fluorobenzoyl bromide
CID 20822510
ethyl 2-(3-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 45102978
ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate
CID 122235883
1-(3-fluorophenyl)-2-isocyanoethanone
CID 58318646
ethyl (Z)-2-fluoro-3-(3-fluorophenyl)prop-2-enoate
CID 641319
(3-bromophenyl)-(3-fluorophenyl)methanone
CID 19780750

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate (CID 121000648) is ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate is [C-]#[N+]/C(C(=O)OCC)=C(/Br)c1cccc(F)c1.
What is the InChIKey of ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate?
The InChIKey is PXHWIBIFEIWVBX-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H9BrFNO2/c1-3-17-12(16)11(15-2)10(13)8-5-4-6-9(14)7-8/h4-7H,3H2,1H3/b11-10+.
What are the key properties of ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate?
ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate has a molecular weight of 298.11 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate is sourced from PubChem (CID 121000648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).