methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate

C14H12BrNO3 — CID 715828

IUPACmethyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1=Cc1cccc(Br)c1
InChIInChI=1S/C14H12BrNO3/c1-8-12(14(18)19-2)11(13(17)16-8)7-9-4-3-5-10(15)6-9/h3-7H,1-2H3,(H,16,17)
InChIKeyPSQWEVGHXMIKOI-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.41
Rot. Bonds2

About methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate

methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (PubChem CID 715828) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
PubChem CID715828
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Namemethyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1=Cc1cccc(Br)c1
InChIInChI=1S/C14H12BrNO3/c1-8-12(14(18)19-2)11(13(17)16-8)7-9-4-3-5-10(15)6-9/h3-7H,1-2H3,(H,16,17)
InChIKeyPSQWEVGHXMIKOI-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 694644
methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 92861116
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373604
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6084981
methyl 4-[(3-bromophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 3968674
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024282
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
3-[(3-bromophenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 71237885
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126318406
5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57185404
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863401

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (CID 715828) is methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)C1=Cc1cccc(Br)c1.
What is the InChIKey of methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The InChIKey is PSQWEVGHXMIKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-8-12(14(18)19-2)11(13(17)16-8)7-9-4-3-5-10(15)6-9/h3-7H,1-2H3,(H,16,17).
What are the key properties of methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate has a molecular weight of 322.16 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 715828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).