methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate

C15H12BrNO5 — CID 7477121

IUPACmethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
SMILESCOC(=O)C1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)N=C1C
InChIInChI=1S/C15H12BrNO5/c1-7-13(15(19)20-2)14(18)10(17-7)3-8-4-11-12(5-9(8)16)22-6-21-11/h3-5,13H,6H2,1-2H3/b10-3+
InChIKeyUXPOTPJOKWAQOJ-XCVCLJGOSA-N
MW366.17 g/mol
LogP2.35
Rot. Bonds2

About methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate

methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate (PubChem CID 7477121) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
PubChem CID7477121
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Namemethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
SMILESCOC(=O)C1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)N=C1C
InChIInChI=1S/C15H12BrNO5/c1-7-13(15(19)20-2)14(18)10(17-7)3-8-4-11-12(5-9(8)16)22-6-21-11/h3-5,13H,6H2,1-2H3/b10-3+
InChIKeyUXPOTPJOKWAQOJ-XCVCLJGOSA-N
XLogP2.35
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 3103209
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 2254285
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5431103
dimethyl (10R)-4,6-dioxatetracyclo[7.4.0.03,7.010,13]trideca-1,3(7),8-triene-11,12-dicarboxylate
CID 70986389
ethyl 2-[(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 22778762
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2253111
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 1354625
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
ethyl (2Z,5R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2255334
5-bromo-6-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 166445962

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate (CID 7477121) is methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate is COC(=O)C1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)N=C1C.
What is the InChIKey of methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The InChIKey is UXPOTPJOKWAQOJ-XCVCLJGOSA-N. The full InChI is InChI=1S/C15H12BrNO5/c1-7-13(15(19)20-2)14(18)10(17-7)3-8-4-11-12(5-9(8)16)22-6-21-11/h3-5,13H,6H2,1-2H3/b10-3+.
What are the key properties of methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate has a molecular weight of 366.17 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate is sourced from PubChem (CID 7477121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).