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

C23H24N4O4 — CID 4862420

IUPAC4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)(C(=O)C1=NNc1ccccc1)C2(C)C
InChIInChI=1S/C23H24N4O4/c1-21(2)22(3)12-13-23(21,19(28)18(22)26-25-15-8-5-4-6-9-15)20(29)24-16-10-7-11-17(14-16)27(30)31/h4-11,14,25H,12-13H2,1-3H3,(H,24,29)
InChIKeyCZTRWTKHGDGBEN-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.40
Rot. Bonds5

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

4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4862420) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4862420
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)(C(=O)C1=NNc1ccccc1)C2(C)C
InChIInChI=1S/C23H24N4O4/c1-21(2)22(3)12-13-23(21,19(28)18(22)26-25-15-8-5-4-6-9-15)20(29)24-16-10-7-11-17(14-16)27(30)31/h4-11,14,25H,12-13H2,1-3H3,(H,24,29)
InChIKeyCZTRWTKHGDGBEN-UHFFFAOYSA-N
XLogP4.40
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', '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-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4730842
N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862424
methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 4730844
N-(2,5-dichlorophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862407
(3Z)-3-hydroxyimino-4,7,7-trimethyl-N-(3-methylphenyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6416664
N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838850
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
N-(3-nitrophenyl)-1-phenylcyclopropane-1-carboxamide
CID 16558552
N-(3-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 1108208
1-(aminomethyl)-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 81485238
N-(3-nitrophenyl)-2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618395

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide (CID 4862420) is 4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)(C(=O)C1=NNc1ccccc1)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is CZTRWTKHGDGBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-21(2)22(3)12-13-23(21,19(28)18(22)26-25-15-8-5-4-6-9-15)20(29)24-16-10-7-11-17(14-16)27(30)31/h4-11,14,25H,12-13H2,1-3H3,(H,24,29).
What are the key properties of 4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4862420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).