ethyl 2-(4-bromophenyl)-2-isocyanoacetate

C11H10BrNO2 — CID 139260188

IUPACethyl 2-(4-bromophenyl)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO2/c1-3-15-11(14)10(13-2)8-4-6-9(12)7-5-8/h4-7,10H,3H2,1H3
InChIKeyOLVNNGVFLXXWMV-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-(4-bromophenyl)-2-isocyanoacetate

ethyl 2-(4-bromophenyl)-2-isocyanoacetate (PubChem CID 139260188) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-isocyanoacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-isocyanoacetate
PubChem CID139260188
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Nameethyl 2-(4-bromophenyl)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO2/c1-3-15-11(14)10(13-2)8-4-6-9(12)7-5-8/h4-7,10H,3H2,1H3
InChIKeyOLVNNGVFLXXWMV-UHFFFAOYSA-N
XLogP2.97
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
CID 95358471
ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate
CID 132528028
ethyl 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624
1-bromo-3-fluorobenzene;ethyl 2-(3-fluorophenyl)-2-isocyanoacetate;ethyl 2-isocyanoacetate
CID 157271805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-isocyanoacetate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-isocyanoacetate (CID 139260188) is ethyl 2-(4-bromophenyl)-2-isocyanoacetate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-isocyanoacetate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-isocyanoacetate is [C-]#[N+]C(C(=O)OCC)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-isocyanoacetate?
The InChIKey is OLVNNGVFLXXWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-3-15-11(14)10(13-2)8-4-6-9(12)7-5-8/h4-7,10H,3H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-isocyanoacetate?
ethyl 2-(4-bromophenyl)-2-isocyanoacetate has a molecular weight of 268.11 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-isocyanoacetate is sourced from PubChem (CID 139260188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).