N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C21H21BrN2O4 — CID 55537635

IUPACN'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1(c2ccc(Br)cc2)CCCC1)C1COc2ccccc2O1
InChIInChI=1S/C21H21BrN2O4/c22-15-9-7-14(8-10-15)21(11-3-4-12-21)20(26)24-23-19(25)18-13-27-16-5-1-2-6-17(16)28-18/h1-2,5-10,18H,3-4,11-13H2,(H,23,25)(H,24,26)
InChIKeyTXCBMJTVMAGXGH-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.25
Rot. Bonds3

About N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 55537635) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID55537635
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC NameN'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1(c2ccc(Br)cc2)CCCC1)C1COc2ccccc2O1
InChIInChI=1S/C21H21BrN2O4/c22-15-9-7-14(8-10-15)21(11-3-4-12-21)20(26)24-23-19(25)18-13-27-16-5-1-2-6-17(16)28-18/h1-2,5-10,18H,3-4,11-13H2,(H,23,25)(H,24,26)
InChIKeyTXCBMJTVMAGXGH-UHFFFAOYSA-N
XLogP3.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.25
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-3-carbonylamino)urea
CID 60704410
N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 71903623
N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332469
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N'-(2-cyclohexylideneacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60574660
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516
1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 26009983
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 790018
N'-(5-bromo-1-benzofuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55648410
(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2126886

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 55537635) is N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNC(=O)C1(c2ccc(Br)cc2)CCCC1)C1COc2ccccc2O1.
What is the InChIKey of N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is TXCBMJTVMAGXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c22-15-9-7-14(8-10-15)21(11-3-4-12-21)20(26)24-23-19(25)18-13-27-16-5-1-2-6-17(16)28-18/h1-2,5-10,18H,3-4,11-13H2,(H,23,25)(H,24,26).
What are the key properties of N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 445.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-bromophenyl)cyclopentanecarbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 55537635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).