1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide

C14H21BN2O3 — CID 140707570

IUPAC1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
SMILESCC(C)(C)CB1OCCOc2cc(C(=O)NN)ccc21
InChIInChI=1S/C14H21BN2O3/c1-14(2,3)9-15-11-5-4-10(13(18)17-16)8-12(11)19-6-7-20-15/h4-5,8H,6-7,9,16H2,1-3H3,(H,17,18)
InChIKeyBNHFLSDCCFZCAM-UHFFFAOYSA-N
MW276.14 g/mol
LogP0.94
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide

1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide (PubChem CID 140707570) has the molecular formula C14H21BN2O3 and a molecular weight of 276.14 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
PubChem CID140707570
Molecular FormulaC14H21BN2O3
Molecular Weight276.14 g/mol
Exact Mass276.16
IUPAC Name1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
SMILESCC(C)(C)CB1OCCOc2cc(C(=O)NN)ccc21
InChIInChI=1S/C14H21BN2O3/c1-14(2,3)9-15-11-5-4-10(13(18)17-16)8-12(11)19-6-7-20-15/h4-5,8H,6-7,9,16H2,1-3H3,(H,17,18)
InChIKeyBNHFLSDCCFZCAM-UHFFFAOYSA-N
XLogP0.94
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
CID 90408585
CID 90408585
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135
ethane;naphthalene-2-carbohydrazide
CID 91601372
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid
CID 95479033
N-(1-amino-2,4-dimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 119597417
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid
CID 43619133
N-(2,2-diphenylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46637989
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
The IUPAC name of 1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide (CID 140707570) is 1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide is CC(C)(C)CB1OCCOc2cc(C(=O)NN)ccc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
The InChIKey is BNHFLSDCCFZCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O3/c1-14(2,3)9-15-11-5-4-10(13(18)17-16)8-12(11)19-6-7-20-15/h4-5,8H,6-7,9,16H2,1-3H3,(H,17,18).
What are the key properties of 1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide?
1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide has a molecular weight of 276.14 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide is sourced from PubChem (CID 140707570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).