5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide

C13H13BrN2O3 — CID 144681550

IUPAC5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C=O)oc2cc(N(C)C)c(Br)cc12
InChIInChI=1S/C13H13BrN2O3/c1-15-13(18)12-7-4-8(14)9(16(2)3)5-10(7)19-11(12)6-17/h4-6H,1-3H3,(H,15,18)
InChIKeyKNRXVQRMOQDPDV-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.43
Rot. Bonds3

About 5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide

5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 144681550) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide
PubChem CID144681550
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C=O)oc2cc(N(C)C)c(Br)cc12
InChIInChI=1S/C13H13BrN2O3/c1-15-13(18)12-7-4-8(14)9(16(2)3)5-10(7)19-11(12)6-17/h4-6H,1-3H3,(H,15,18)
InChIKeyKNRXVQRMOQDPDV-UHFFFAOYSA-N
XLogP2.43
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide (CID 144681550) is 5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(C=O)oc2cc(N(C)C)c(Br)cc12.
What is the InChIKey of 5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is KNRXVQRMOQDPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-15-13(18)12-7-4-8(14)9(16(2)3)5-10(7)19-11(12)6-17/h4-6H,1-3H3,(H,15,18).
What are the key properties of 5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide?
5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 325.16 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(dimethylamino)-2-formyl-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144681550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).