N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide

C23H24BrN3O2 — CID 4862424

IUPACN-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Br)cc3)(C(=O)C1=NNc1ccccc1)C2(C)C
InChIInChI=1S/C23H24BrN3O2/c1-21(2)22(3)13-14-23(21,20(29)25-16-11-9-15(24)10-12-16)19(28)18(22)27-26-17-7-5-4-6-8-17/h4-12,26H,13-14H2,1-3H3,(H,25,29)
InChIKeyYJYCZFHFSVBKNT-UHFFFAOYSA-N
MW454.37 g/mol
LogP5.25
Rot. Bonds4

About N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide

N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4862424) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4862424
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC NameN-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccc(Br)cc3)(C(=O)C1=NNc1ccccc1)C2(C)C
InChIInChI=1S/C23H24BrN3O2/c1-21(2)22(3)13-14-23(21,20(29)25-16-11-9-15(24)10-12-16)19(28)18(22)27-26-17-7-5-4-6-8-17/h4-12,26H,13-14H2,1-3H3,(H,25,29)
InChIKeyYJYCZFHFSVBKNT-UHFFFAOYSA-N
XLogP5.25
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,7,7-trimethyl-N-(4-nitrophenyl)-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4730861
4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862420
N-(2,5-dichlorophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862407
4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4730842
methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 4730844
(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416664
3-hydroxyimino-4,7,7-trimethyl-2-oxo-N-pyridin-4-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 6838804
N-(4-butylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838795
N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838850
N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838814
N-(3,5-dichlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838807
(3Z)-N-(1,3-benzodioxol-5-yl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416616

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide (CID 4862424) is N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3ccc(Br)cc3)(C(=O)C1=NNc1ccccc1)C2(C)C.
What is the InChIKey of N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is YJYCZFHFSVBKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c1-21(2)22(3)13-14-23(21,20(29)25-16-11-9-15(24)10-12-16)19(28)18(22)27-26-17-7-5-4-6-8-17/h4-12,26H,13-14H2,1-3H3,(H,25,29).
What are the key properties of N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide?
N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 454.37 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4862424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).