ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate

C13H14BrNO4 — CID 168984405

IUPACethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccc(Br)cc1[N+](=O)[O-])CC
InChIInChI=1S/C13H14BrNO4/c1-3-9(13(16)19-4-2)7-10-5-6-11(14)8-12(10)15(17)18/h5-8H,3-4H2,1-2H3
InChIKeyJIMLRGCNFAPOJT-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.71
Rot. Bonds5

About ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate

ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate (PubChem CID 168984405) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
PubChem CID168984405
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Nameethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccc(Br)cc1[N+](=O)[O-])CC
InChIInChI=1S/C13H14BrNO4/c1-3-9(13(16)19-4-2)7-10-5-6-11(14)8-12(10)15(17)18/h5-8H,3-4H2,1-2H3
InChIKeyJIMLRGCNFAPOJT-UHFFFAOYSA-N
XLogP3.71
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal
CID 114385835
4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 114385842
(Z)-3-(4-bromo-2-nitrophenyl)-2-methylprop-2-en-1-amine
CID 114385854
tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
CID 176640075
ethyl (E)-2-(4-bromo-2-nitrophenyl)-3-hydroxybut-2-enoate
CID 169304908
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate
CID 65430147
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate
CID 159738810
ethyl (Z)-3-(5-bromo-4-methoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
CID 5475329
ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 140636434
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
CID 166021861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate?
The IUPAC name of ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate (CID 168984405) is ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate?
The canonical SMILES for ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate is CCOC(=O)C(=Cc1ccc(Br)cc1[N+](=O)[O-])CC.
What is the InChIKey of ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate?
The InChIKey is JIMLRGCNFAPOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-3-9(13(16)19-4-2)7-10-5-6-11(14)8-12(10)15(17)18/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate?
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate has a molecular weight of 328.16 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate is sourced from PubChem (CID 168984405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).