5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide

C16H16BrN3O6 — CID 24637661

IUPAC5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C16H16BrN3O6/c1-24-10-5-9(6-11(7-10)25-2)15(22)20-19-14(21)8-18-16(23)12-3-4-13(17)26-12/h3-7H,8H2,1-2H3,(H,18,23)(H,19,21)(H,20,22)
InChIKeyMJHHCWCTHLJWIL-UHFFFAOYSA-N
MW426.22 g/mol
LogP1.25
Rot. Bonds6

About 5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide

5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 24637661) has the molecular formula C16H16BrN3O6 and a molecular weight of 426.22 g/mol. Its IUPAC name is 5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide
PubChem CID24637661
Molecular FormulaC16H16BrN3O6
Molecular Weight426.22 g/mol
Exact Mass425.02
IUPAC Name5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C16H16BrN3O6/c1-24-10-5-9(6-11(7-10)25-2)15(22)20-19-14(21)8-18-16(23)12-3-4-13(17)26-12/h3-7H,8H2,1-2H3,(H,18,23)(H,19,21)(H,20,22)
InChIKeyMJHHCWCTHLJWIL-UHFFFAOYSA-N
XLogP1.25
TPSA118.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.22
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide (CID 24637661) is 5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide is COc1cc(OC)cc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is MJHHCWCTHLJWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O6/c1-24-10-5-9(6-11(7-10)25-2)15(22)20-19-14(21)8-18-16(23)12-3-4-13(17)26-12/h3-7H,8H2,1-2H3,(H,18,23)(H,19,21)(H,20,22).
What are the key properties of 5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 426.22 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 24637661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).