N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C17H15BrN2O5 — CID 55929250

IUPACN'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1cc(Br)c(O)c(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H15BrN2O5/c1-9-6-11(15(21)12(18)7-9)17(23)20-19-16(22)10-2-3-13-14(8-10)25-5-4-24-13/h2-3,6-8,21H,4-5H2,1H3,(H,19,22)(H,20,23)
InChIKeyPIGHPOYCWYYMSU-UHFFFAOYSA-N
MW407.22 g/mol
LogP2.31
Rot. Bonds2

About N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 55929250) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID55929250
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC NameN'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1cc(Br)c(O)c(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H15BrN2O5/c1-9-6-11(15(21)12(18)7-9)17(23)20-19-16(22)10-2-3-13-14(8-10)25-5-4-24-13/h2-3,6-8,21H,4-5H2,1H3,(H,19,22)(H,20,23)
InChIKeyPIGHPOYCWYYMSU-UHFFFAOYSA-N
XLogP2.31
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275429
N'-(3,5-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275269
1-cyclopropyl-N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,5-dimethylpyrrole-3-carbohydrazide
CID 71900851
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-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136773628
N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5346241
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 55929250) is N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is Cc1cc(Br)c(O)c(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is PIGHPOYCWYYMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O5/c1-9-6-11(15(21)12(18)7-9)17(23)20-19-16(22)10-2-3-13-14(8-10)25-5-4-24-13/h2-3,6-8,21H,4-5H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 407.22 g/mol, XLogP of 2.31, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-2-hydroxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 55929250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).