4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C27H26N4O4 — CID 4730842

IUPAC4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc4ccccc34)(C(=O)C1=NNc1ccc([N+](=O)[O-])cc1)C2(C)C
InChIInChI=1S/C27H26N4O4/c1-25(2)26(3)15-16-27(25,24(33)28-21-10-6-8-17-7-4-5-9-20(17)21)23(32)22(26)30-29-18-11-13-19(14-12-18)31(34)35/h4-14,29H,15-16H2,1-3H3,(H,28,33)
InChIKeyBEOWDQQYLMGAED-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.55
Rot. Bonds5

About 4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4730842) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4730842
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cccc4ccccc34)(C(=O)C1=NNc1ccc([N+](=O)[O-])cc1)C2(C)C
InChIInChI=1S/C27H26N4O4/c1-25(2)26(3)15-16-27(25,24(33)28-21-10-6-8-17-7-4-5-9-20(17)21)23(32)22(26)30-29-18-11-13-19(14-12-18)31(34)35/h4-14,29H,15-16H2,1-3H3,(H,28,33)
InChIKeyBEOWDQQYLMGAED-UHFFFAOYSA-N
XLogP5.55
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.55
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
methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 4730844
4,7,7-trimethyl-N-(3-nitrophenyl)-2-oxo-3-(phenylhydrazinylidene)bicyclo[2.2.1]heptane-1-carboxamide
CID 4862420
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
1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
2-N-naphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,2-dicarboxamide
CID 6610544
[[1,7,7-trimethyl-4-(naphthalen-1-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
CID 4714581
2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 5177774
7,7-dimethyl-N-naphthalen-1-yl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 18834395
(3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one
CID 5337667
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 4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 4730842) is 4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3cccc4ccccc34)(C(=O)C1=NNc1ccc([N+](=O)[O-])cc1)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is BEOWDQQYLMGAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-25(2)26(3)15-16-27(25,24(33)28-21-10-6-8-17-7-4-5-9-20(17)21)23(32)22(26)30-29-18-11-13-19(14-12-18)31(34)35/h4-14,29H,15-16H2,1-3H3,(H,28,33).
What are the key properties of 4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 5.55, 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-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4730842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).