N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide

C16H15N3O5 — CID 950585

IUPACN'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2NNC(=O)c1ccncc1
InChIInChI=1S/C16H15N3O5/c1-22-11-4-3-10-12(13(11)23-2)16(21)24-15(10)19-18-14(20)9-5-7-17-8-6-9/h3-8,15,19H,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyOKIFXNSVFQJPHW-HNNXBMFYSA-N
MW329.31 g/mol
LogP1.20
Rot. Bonds5

About N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide

N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide (PubChem CID 950585) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide
PubChem CID950585
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2NNC(=O)c1ccncc1
InChIInChI=1S/C16H15N3O5/c1-22-11-4-3-10-12(13(11)23-2)16(21)24-15(10)19-18-14(20)9-5-7-17-8-6-9/h3-8,15,19H,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyOKIFXNSVFQJPHW-HNNXBMFYSA-N
XLogP1.20
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide
CID 4763419
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
N'-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]cyclohexanecarbohydrazide
CID 40588533
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
4-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
CID 42649057
(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 712003
(3R)-6,7-dimethoxy-3-[2-(2-methylphenyl)hydrazinyl]-3H-2-benzofuran-1-one
CID 909136
3-[(5-bromo-2-pyridinyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3131561
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide?
The IUPAC name of N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide (CID 950585) is N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide.
What is the SMILES notation for N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide?
The canonical SMILES for N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide is COc1ccc2c(c1OC)C(=O)O[C@@H]2NNC(=O)c1ccncc1.
What is the InChIKey of N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide?
The InChIKey is OKIFXNSVFQJPHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-22-11-4-3-10-12(13(11)23-2)16(21)24-15(10)19-18-14(20)9-5-7-17-8-6-9/h3-8,15,19H,1-2H3,(H,18,20)/t15-/m0/s1.
What are the key properties of N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide?
N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide has a molecular weight of 329.31 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]pyridine-4-carbohydrazide is sourced from PubChem (CID 950585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).