2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid

C14H14BrNO4 — CID 134872492

IUPAC2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid
SMILES[C-]#[N+]CCC(C(=O)O)(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO4/c1-3-20-13(19)14(12(17)18,8-9-16-2)10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1H3,(H,17,18)
InChIKeyWBCPHQNBOIRSGU-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.64
Rot. Bonds6

About 2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid

2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid (PubChem CID 134872492) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid
PubChem CID134872492
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid
SMILES[C-]#[N+]CCC(C(=O)O)(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO4/c1-3-20-13(19)14(12(17)18,8-9-16-2)10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1H3,(H,17,18)
InChIKeyWBCPHQNBOIRSGU-UHFFFAOYSA-N
XLogP2.64
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
CID 134872592
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
diethyl 2,2-bis(2-isocyanoethyl)propanedioate
CID 59710673
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923
2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
CID 103975043
2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid
CID 103974770

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid?
The IUPAC name of 2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid (CID 134872492) is 2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid is [C-]#[N+]CCC(C(=O)O)(C(=O)OCC)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid?
The InChIKey is WBCPHQNBOIRSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-3-20-13(19)14(12(17)18,8-9-16-2)10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1H3,(H,17,18).
What are the key properties of 2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid?
2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid has a molecular weight of 340.17 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid is sourced from PubChem (CID 134872492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).