4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C18H20N2O6 — CID 4861615

IUPAC4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)(CC1=O)C2(C)C
InChIInChI=1S/C18H20N2O6/c1-16(2)17(3)4-5-18(16,8-14(17)21)15(22)19-10-6-12-13(26-9-25-12)7-11(10)20(23)24/h6-7H,4-5,8-9H2,1-3H3,(H,19,22)
InChIKeyJTOHMPIOYNDUCO-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.05
Rot. Bonds3

About 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4861615) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4861615
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)(CC1=O)C2(C)C
InChIInChI=1S/C18H20N2O6/c1-16(2)17(3)4-5-18(16,8-14(17)21)15(22)19-10-6-12-13(26-9-25-12)7-11(10)20(23)24/h6-7H,4-5,8-9H2,1-3H3,(H,19,22)
InChIKeyJTOHMPIOYNDUCO-UHFFFAOYSA-N
XLogP3.05
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
(1R,4S)-N-(2-ethylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 830270
(1R,4S)-N-(2,5-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 7332383
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
N-(5-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2945646
(1R,4R)-N-(5-chloro-2-methylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50897869
4,5-dicyano-11,11-dimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834949
(1S,4R)-4,7,7-trimethyl-N-(5-methyl-1,2-oxazol-3-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 7394494
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138014

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 4861615) is 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)(CC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is JTOHMPIOYNDUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-16(2)17(3)4-5-18(16,8-14(17)21)15(22)19-10-6-12-13(26-9-25-12)7-11(10)20(23)24/h6-7H,4-5,8-9H2,1-3H3,(H,19,22).
What are the key properties of 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 360.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4861615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).