ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate

C12H9BrClNO2 — CID 87782683

IUPACethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]C(C(=O)OCC)=C(Br)c1ccccc1Cl
InChIInChI=1S/C12H9BrClNO2/c1-3-17-12(16)11(15-2)10(13)8-6-4-5-7-9(8)14/h4-7H,3H2,1H3
InChIKeyCWGLJDCXYMGQOW-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.89
Rot. Bonds3

About ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate

ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate (PubChem CID 87782683) has the molecular formula C12H9BrClNO2 and a molecular weight of 314.57 g/mol. Its IUPAC name is ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate
PubChem CID87782683
Molecular FormulaC12H9BrClNO2
Molecular Weight314.57 g/mol
Exact Mass312.95
IUPAC Nameethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]C(C(=O)OCC)=C(Br)c1ccccc1Cl
InChIInChI=1S/C12H9BrClNO2/c1-3-17-12(16)11(15-2)10(13)8-6-4-5-7-9(8)14/h4-7H,3H2,1H3
InChIKeyCWGLJDCXYMGQOW-UHFFFAOYSA-N
XLogP3.89
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 53.89
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 (E)-3-bromo-3-(3-fluorophenyl)-2-isocyanoprop-2-enoate
CID 121000648
ethyl 2-(2-chlorophenyl)-2-[(dimethylamino)methylimino]acetate
CID 141269732
ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate
CID 15457856
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl (E)-2-bromo-3-chloro-3-phenylprop-2-enoate
CID 100992356
ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate
CID 177411862
ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate
CID 19983608
ethyl 3-bromo-3-(2-chlorophenyl)-2-oxopropanoate
CID 22437394
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
CID 135467083
ethyl 2-(2-aminophenyl)but-2-enoate
CID 165178823

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate?
The IUPAC name of ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate (CID 87782683) is ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate?
The canonical SMILES for ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate is [C-]#[N+]C(C(=O)OCC)=C(Br)c1ccccc1Cl.
What is the InChIKey of ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate?
The InChIKey is CWGLJDCXYMGQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2/c1-3-17-12(16)11(15-2)10(13)8-6-4-5-7-9(8)14/h4-7H,3H2,1H3.
What are the key properties of ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate?
ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate has a molecular weight of 314.57 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3-(2-chlorophenyl)-2-isocyanoprop-2-enoate is sourced from PubChem (CID 87782683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).