6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide

C24H27BrN2O2 — CID 4728227

IUPAC6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)C(c3ccccc3)c3ccccc3)(C1Br)C2(C)C
InChIInChI=1S/C24H27BrN2O2/c1-22(2)23(3)14-15-24(22,20(23)25)21(29)27-26-19(28)18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,20H,14-15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyRXLDNHAVEWDMFJ-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.56
Rot. Bonds4

About 6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide

6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide (PubChem CID 4728227) has the molecular formula C24H27BrN2O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide.

Molecular Properties

Compound Name6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide
PubChem CID4728227
Molecular FormulaC24H27BrN2O2
Molecular Weight455.40 g/mol
Exact Mass454.13
IUPAC Name6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)C(c3ccccc3)c3ccccc3)(C1Br)C2(C)C
InChIInChI=1S/C24H27BrN2O2/c1-22(2)23(3)14-15-24(22,20(23)25)21(29)27-26-19(28)18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,20H,14-15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyRXLDNHAVEWDMFJ-UHFFFAOYSA-N
XLogP4.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.56
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'}

Analyze 6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide with MolForge

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Related Compounds

6-bromo-N-[5-[(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)amino]naphthalen-1-yl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4861466
6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728170
(1R,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 7082200
N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-methylpropanamide
CID 4923946
[(2,2-diphenylacetyl)amino]thiourea
CID 12636581
N'-(benzenesulfonyl)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
CID 4728146
N'-(2,2-diphenylacetyl)-2,2-dimethylpropanehydrazide
CID 4927491
N-[(1R)-1-cyclopropylethyl]-2,2-diphenylacetamide
CID 8855432
1-[(2,2-diphenylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478452
N'-(2,2-diphenylacetyl)-2-propan-2-yloxybenzohydrazide
CID 17045646
2,2-diphenyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 4635743
1-N',6-N'-bis(2,2-diphenylacetyl)hexanedihydrazide
CID 3770806

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
The IUPAC name of 6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide (CID 4728227) is 6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide.
What is the SMILES notation for 6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
The canonical SMILES for 6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide is CC12CCC(C(=O)NNC(=O)C(c3ccccc3)c3ccccc3)(C1Br)C2(C)C.
What is the InChIKey of 6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
The InChIKey is RXLDNHAVEWDMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O2/c1-22(2)23(3)14-15-24(22,20(23)25)21(29)27-26-19(28)18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,20H,14-15H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of 6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide?
6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide has a molecular weight of 455.40 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-(2,2-diphenylacetyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbohydrazide is sourced from PubChem (CID 4728227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).