4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide

C15H15Br2N3O3 — CID 86766238

IUPAC4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Br)c(Br)n2C)cc1OC
InChIInChI=1S/C15H15Br2N3O3/c1-20-11(7-10(16)14(20)17)15(21)19-18-8-9-4-5-12(22-2)13(6-9)23-3/h4-8H,1-3H3,(H,19,21)/b18-8+
InChIKeyAUNYVMBJGYCMMB-QGMBQPNBSA-N
MW445.11 g/mol
LogP3.33
Rot. Bonds5

About 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide

4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide (PubChem CID 86766238) has the molecular formula C15H15Br2N3O3 and a molecular weight of 445.11 g/mol. Its IUPAC name is 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide
PubChem CID86766238
Molecular FormulaC15H15Br2N3O3
Molecular Weight445.11 g/mol
Exact Mass442.95
IUPAC Name4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Br)c(Br)n2C)cc1OC
InChIInChI=1S/C15H15Br2N3O3/c1-20-11(7-10(16)14(20)17)15(21)19-18-8-9-4-5-12(22-2)13(6-9)23-3/h4-8H,1-3H3,(H,19,21)/b18-8+
InChIKeyAUNYVMBJGYCMMB-QGMBQPNBSA-N
XLogP3.33
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.11
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide (CID 86766238) is 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide is COc1ccc(/C=N/NC(=O)c2cc(Br)c(Br)n2C)cc1OC.
What is the InChIKey of 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide?
The InChIKey is AUNYVMBJGYCMMB-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H15Br2N3O3/c1-20-11(7-10(16)14(20)17)15(21)19-18-8-9-4-5-12(22-2)13(6-9)23-3/h4-8H,1-3H3,(H,19,21)/b18-8+.
What are the key properties of 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide?
4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide has a molecular weight of 445.11 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 86766238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).