4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide

C17H15BrN2O5 — CID 4763419

IUPAC4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide
SMILESCOc1ccc2c(c1OC)C(=O)OC2NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O5/c1-23-12-8-7-11-13(14(12)24-2)17(22)25-16(11)20-19-15(21)9-3-5-10(18)6-4-9/h3-8,16,20H,1-2H3,(H,19,21)
InChIKeyQRRFJPFDGHLWKZ-UHFFFAOYSA-N
MW407.22 g/mol
LogP2.57
Rot. Bonds5

About 4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide

4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide (PubChem CID 4763419) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is 4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide
PubChem CID4763419
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC Name4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide
SMILESCOc1ccc2c(c1OC)C(=O)OC2NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O5/c1-23-12-8-7-11-13(14(12)24-2)17(22)25-16(11)20-19-15(21)9-3-5-10(18)6-4-9/h3-8,16,20H,1-2H3,(H,19,21)
InChIKeyQRRFJPFDGHLWKZ-UHFFFAOYSA-N
XLogP2.57
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-4-methoxybenzohydrazide
CID 7657933
N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide
CID 950585
N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-methoxybenzohydrazide
CID 4763408
N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-2-hydroxybenzohydrazide
CID 7657917
3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3131561
N'-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]cyclohexanecarbohydrazide
CID 40588533
4-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
CID 42649057
(3R)-6,7-dimethoxy-3-[2-(2-methylphenyl)hydrazinyl]-3H-2-benzofuran-1-one
CID 909136
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 7657786
N'-(4-bromobenzoyl)-2,3,4-trimethoxybenzohydrazide
CID 4805893
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide?
The IUPAC name of 4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide (CID 4763419) is 4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide.
What is the SMILES notation for 4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide?
The canonical SMILES for 4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide is COc1ccc2c(c1OC)C(=O)OC2NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide?
The InChIKey is QRRFJPFDGHLWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O5/c1-23-12-8-7-11-13(14(12)24-2)17(22)25-16(11)20-19-15(21)9-3-5-10(18)6-4-9/h3-8,16,20H,1-2H3,(H,19,21).
What are the key properties of 4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide?
4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide has a molecular weight of 407.22 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide is sourced from PubChem (CID 4763419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).