N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C17H15FN2O4 — CID 51275429

IUPACN'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C17H15FN2O4/c1-10-2-3-11(8-13(10)18)16(21)19-20-17(22)12-4-5-14-15(9-12)24-7-6-23-14/h2-5,8-9H,6-7H2,1H3,(H,19,21)(H,20,22)
InChIKeyCVQMCFPDTMAYOQ-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.98
Rot. Bonds2

About N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 51275429) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID51275429
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC NameN'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C17H15FN2O4/c1-10-2-3-11(8-13(10)18)16(21)19-20-17(22)12-4-5-14-15(9-12)24-7-6-23-14/h2-5,8-9H,6-7H2,1H3,(H,19,21)(H,20,22)
InChIKeyCVQMCFPDTMAYOQ-UHFFFAOYSA-N
XLogP1.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-fluoro-4-methylbenzamide
CID 17450089
N'-(3,5-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275269
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275432
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941
N-(2-acetamido-4,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 47093191
N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387105
N'-(furan-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9477205
N'-(2-chloro-4,5-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 8890859

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 51275429) is N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is Cc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1F.
What is the InChIKey of N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is CVQMCFPDTMAYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4/c1-10-2-3-11(8-13(10)18)16(21)19-20-17(22)12-4-5-14-15(9-12)24-7-6-23-14/h2-5,8-9H,6-7H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 330.32 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 51275429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).