N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide

C17H19Br3N2O2 — CID 4728125

IUPACN'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
SMILESCC1(C)C2(C(=O)NNC(=O)c3ccccc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C17H19Br3N2O2/c1-15(2)16(13(19)20)8-9-17(15,12(16)18)14(24)22-21-11(23)10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyNVDBMKKBXREFQS-UHFFFAOYSA-N
MW523.06 g/mol
LogP4.13
Rot. Bonds3

About N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide

N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide (PubChem CID 4728125) has the molecular formula C17H19Br3N2O2 and a molecular weight of 523.06 g/mol. Its IUPAC name is N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide.

Molecular Properties

Compound NameN'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
PubChem CID4728125
Molecular FormulaC17H19Br3N2O2
Molecular Weight523.06 g/mol
Exact Mass519.90
IUPAC NameN'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
SMILESCC1(C)C2(C(=O)NNC(=O)c3ccccc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C17H19Br3N2O2/c1-15(2)16(13(19)20)8-9-17(15,12(16)18)14(24)22-21-11(23)10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyNVDBMKKBXREFQS-UHFFFAOYSA-N
XLogP4.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
The IUPAC name of N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide (CID 4728125) is N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide.
What is the SMILES notation for N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
The canonical SMILES for N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide is CC1(C)C2(C(=O)NNC(=O)c3ccccc3)CCC1(C(Br)Br)C2Br.
What is the InChIKey of N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
The InChIKey is NVDBMKKBXREFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br3N2O2/c1-15(2)16(13(19)20)8-9-17(15,12(16)18)14(24)22-21-11(23)10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide has a molecular weight of 523.06 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide is sourced from PubChem (CID 4728125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).