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

C21H16N6O5 — CID 18834949

IUPAC4,5-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
SMILESCC1(C)C2CCC1(C(=O)Nc1cc3c(cc1[N+](=O)[O-])OCO3)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C21H16N6O5/c1-20(2)10-3-4-21(20,18-17(10)24-12(7-22)13(8-23)25-18)19(28)26-11-5-15-16(32-9-31-15)6-14(11)27(29)30/h5-6,10H,3-4,9H2,1-2H3,(H,26,28)
InChIKeyQDGSWHLCAAAVHT-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.65
Rot. Bonds3

About 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

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 (PubChem CID 18834949) has the molecular formula C21H16N6O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-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
PubChem CID18834949
Molecular FormulaC21H16N6O5
Molecular Weight432.40 g/mol
Exact Mass432.12
IUPAC Name4,5-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
SMILESCC1(C)C2CCC1(C(=O)Nc1cc3c(cc1[N+](=O)[O-])OCO3)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C21H16N6O5/c1-20(2)10-3-4-21(20,18-17(10)24-12(7-22)13(8-23)25-18)19(28)26-11-5-15-16(32-9-31-15)6-14(11)27(29)30/h5-6,10H,3-4,9H2,1-2H3,(H,26,28)
InChIKeyQDGSWHLCAAAVHT-UHFFFAOYSA-N
XLogP2.65
TPSA164.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834840
4,5-dicyano-11,11-dimethyl-N-pyridin-2-yl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834956
4,7,7-trimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4861615
4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
CID 18834915
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
(1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 98153118
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 65225135
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide
CID 63005687
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C2CCC1(C(=O)Nc1cc3c(cc1[N+](=O)[O-])OCO3)c1nc(C#N)c(C#N)nc12.
What is the InChIKey of 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?
The InChIKey is QDGSWHLCAAAVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O5/c1-20(2)10-3-4-21(20,18-17(10)24-12(7-22)13(8-23)25-18)19(28)26-11-5-15-16(32-9-31-15)6-14(11)27(29)30/h5-6,10H,3-4,9H2,1-2H3,(H,26,28).
What are the key properties of 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?
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 has a molecular weight of 432.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18834949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).