methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate

C25H26N4O6 — CID 4730844

IUPACmethyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C12CCC(C)(C(=NNc3ccc([N+](=O)[O-])cc3)C1=O)C2(C)C
InChIInChI=1S/C25H26N4O6/c1-23(2)24(3)13-14-25(23,22(32)26-18-8-6-5-7-17(18)21(31)35-4)20(30)19(24)28-27-15-9-11-16(12-10-15)29(33)34/h5-12,27H,13-14H2,1-4H3,(H,26,32)
InChIKeyFBNNZDASNFYFQZ-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.18
Rot. Bonds6

About methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate

methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate (PubChem CID 4730844) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
PubChem CID4730844
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Namemethyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C12CCC(C)(C(=NNc3ccc([N+](=O)[O-])cc3)C1=O)C2(C)C
InChIInChI=1S/C25H26N4O6/c1-23(2)24(3)13-14-25(23,22(32)26-18-8-6-5-7-17(18)21(31)35-4)20(30)19(24)28-27-15-9-11-16(12-10-15)29(33)34/h5-12,27H,13-14H2,1-4H3,(H,26,32)
InChIKeyFBNNZDASNFYFQZ-UHFFFAOYSA-N
XLogP4.18
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4730842
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
methyl 2-[[(1S,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50938495
N-(4-bromophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862424
N-(2,5-dichlorophenyl)-4,7,7-trimethyl-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862407
methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
CID 2920895
(3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one
CID 5337667
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 98142894
N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
CID 5181091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate (CID 4730844) is methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C12CCC(C)(C(=NNc3ccc([N+](=O)[O-])cc3)C1=O)C2(C)C.
What is the InChIKey of methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The InChIKey is FBNNZDASNFYFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-23(2)24(3)13-14-25(23,22(32)26-18-8-6-5-7-17(18)21(31)35-4)20(30)19(24)28-27-15-9-11-16(12-10-15)29(33)34/h5-12,27H,13-14H2,1-4H3,(H,26,32).
What are the key properties of methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate has a molecular weight of 478.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate is sourced from PubChem (CID 4730844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).