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

C17H16N2O4 — CID 2114814

IUPACN'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H16N2O4/c1-11-2-4-12(5-3-11)16(20)18-19-17(21)13-6-7-14-15(10-13)23-9-8-22-14/h2-7,10H,8-9H2,1H3,(H,18,20)(H,19,21)
InChIKeyXNQXBMVSBCNWMV-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.84
Rot. Bonds2

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

N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 2114814) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID2114814
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H16N2O4/c1-11-2-4-12(5-3-11)16(20)18-19-17(21)13-6-7-14-15(10-13)23-9-8-22-14/h2-7,10H,8-9H2,1H3,(H,18,20)(H,19,21)
InChIKeyXNQXBMVSBCNWMV-UHFFFAOYSA-N
XLogP1.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.84
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

2,3-Dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
N'-[2-(3,4-dimethoxyphenyl)acetyl]benzohydrazide
CID 2083285
3,4-Dimethoxy-N'-(2-methyl-3-phenyl-2-propenylidene)benzohydrazide
CID 5411894
4-Hydroxy-3-methoxybenzohydrazide
CID 468601
4-(Benzyloxy)benzohydrazide
CID 1526486
3,4-Dimethoxybenzohydrazide
CID 1530859
3-(Decyloxy)-N-hydroxy-4-methoxybenzamide
CID 145954576
Parp10/15-IN-3
CID 166597670
N-(Tert-butyl)-3,5-dimethyl-N'-((5-methyl-2,3-dihydro-1,4-benzodioxin-6-YL)carbonyl)benzohydrazide
CID 448258
N'-[3-(2-furyl)acryloyl]-3,4,5-trimethoxybenzohydrazide
CID 695831
N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
N'-[4-(2-ethoxyphenoxy)butanoyl]-4-fluorobenzohydrazide
CID 4784004

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 2114814) is N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is Cc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is XNQXBMVSBCNWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11-2-4-12(5-3-11)16(20)18-19-17(21)13-6-7-14-15(10-13)23-9-8-22-14/h2-7,10H,8-9H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 312.33 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 2114814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).