4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide

C22H18Cl2N6O3 — CID 18834932

IUPAC4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
SMILESCC1(C)C2CCC1(C(=O)NNC(=O)COc1ccc(Cl)cc1Cl)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C22H18Cl2N6O3/c1-21(2)12-5-6-22(21,19-18(12)27-14(8-25)15(9-26)28-19)20(32)30-29-17(31)10-33-16-4-3-11(23)7-13(16)24/h3-4,7,12H,5-6,10H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyKZCQVWOSAVZVOF-UHFFFAOYSA-N
MW485.33 g/mol
LogP2.91
Rot. Bonds4

About 4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide

4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide (PubChem CID 18834932) has the molecular formula C22H18Cl2N6O3 and a molecular weight of 485.33 g/mol. Its IUPAC name is 4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide.

Molecular Properties

Compound Name4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
PubChem CID18834932
Molecular FormulaC22H18Cl2N6O3
Molecular Weight485.33 g/mol
Exact Mass484.08
IUPAC Name4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
SMILESCC1(C)C2CCC1(C(=O)NNC(=O)COc1ccc(Cl)cc1Cl)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C22H18Cl2N6O3/c1-21(2)12-5-6-22(21,19-18(12)27-14(8-25)15(9-26)28-19)20(32)30-29-17(31)10-33-16-4-3-11(23)7-13(16)24/h3-4,7,12H,5-6,10H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyKZCQVWOSAVZVOF-UHFFFAOYSA-N
XLogP2.91
TPSA140.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide with MolForge

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Related Compounds

N'-[2-(2,4-dichlorophenoxy)acetyl]-6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide
CID 3268281
4-chloro-N'-[2-(2,4-dichlorophenoxy)acetyl]-2-methylsulfanylpyrimidine-5-carbohydrazide
CID 18858831
(2,4-dichlorophenyl) 15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 18834621
N'-[2-(2,4-dichlorophenoxy)acetyl]-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-carbohydrazide
CID 5184938
N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide
CID 5261645
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728585
quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
CID 18834941
1-N',5-N'-bis[2-(2,4-dichlorophenoxy)acetyl]pentanedihydrazide
CID 3363801
N'-(2,4-dichlorobenzoyl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 18834286
(1R,6R)-N'-[2-(2,4-dichlorophenoxy)acetyl]bicyclo[4.1.0]heptane-7-carbohydrazide
CID 1378778
1-acetyl-N'-[2-(2,4-dichlorophenoxy)acetyl]piperidine-4-carbohydrazide
CID 17479123
11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile
CID 18834823

Frequently Asked Questions

What is the IUPAC name of 4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide?
The IUPAC name of 4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide (CID 18834932) is 4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide.
What is the SMILES notation for 4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide?
The canonical SMILES for 4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide is CC1(C)C2CCC1(C(=O)NNC(=O)COc1ccc(Cl)cc1Cl)c1nc(C#N)c(C#N)nc12.
What is the InChIKey of 4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide?
The InChIKey is KZCQVWOSAVZVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N6O3/c1-21(2)12-5-6-22(21,19-18(12)27-14(8-25)15(9-26)28-19)20(32)30-29-17(31)10-33-16-4-3-11(23)7-13(16)24/h3-4,7,12H,5-6,10H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide?
4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide has a molecular weight of 485.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide is sourced from PubChem (CID 18834932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).