cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride

C36H33Cl7N4O4 — CID 161346683

IUPACcyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride
SMILESCl.NNc1ccc(Cl)c(Cl)c1.O=C1CCCCC1=O.O=C1CCCc2c1[nH]c1cc(Cl)c(Cl)cc21.O=C1CCCc2c1[nH]c1ccc(Cl)c(Cl)c21
InChIInChI=1S/2C12H9Cl2NO.C6H6Cl2N2.C6H8O2.ClH/c13-8-4-7-6-2-1-3-11(16)12(6)15-10(7)5-9(8)14;13-7-4-5-8-10(11(7)14)6-2-1-3-9(16)12(6)15-8;7-5-2-1-4(10-9)3-6(5)8;7-5-3-1-2-4-6(5)8;/h2*4-5,15H,1-3H2;1-3,10H,9H2;1-4H2;1H
InChIKeyWZAGVAKMNIKNJP-UHFFFAOYSA-N
MW833.85 g/mol
LogP11.39
Rot. Bonds1

About cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride

cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride (PubChem CID 161346683) has the molecular formula C36H33Cl7N4O4 and a molecular weight of 833.85 g/mol. Its IUPAC name is cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride.

Molecular Properties

Compound Namecyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride
PubChem CID161346683
Molecular FormulaC36H33Cl7N4O4
Molecular Weight833.85 g/mol
Exact Mass830.03
IUPAC Namecyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride
SMILESCl.NNc1ccc(Cl)c(Cl)c1.O=C1CCCCC1=O.O=C1CCCc2c1[nH]c1cc(Cl)c(Cl)cc21.O=C1CCCc2c1[nH]c1ccc(Cl)c(Cl)c21
InChIInChI=1S/2C12H9Cl2NO.C6H6Cl2N2.C6H8O2.ClH/c13-8-4-7-6-2-1-3-11(16)12(6)15-10(7)5-9(8)14;13-7-4-5-8-10(11(7)14)6-2-1-3-9(16)12(6)15-8;7-5-2-1-4(10-9)3-6(5)8;7-5-3-1-2-4-6(5)8;/h2*4-5,15H,1-3H2;1-3,10H,9H2;1-4H2;1H
InChIKeyWZAGVAKMNIKNJP-UHFFFAOYSA-N
XLogP11.39
TPSA137.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.85
LogP ≤ 511.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride?
The IUPAC name of cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride (CID 161346683) is cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride.
What is the SMILES notation for cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride?
The canonical SMILES for cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride is Cl.NNc1ccc(Cl)c(Cl)c1.O=C1CCCCC1=O.O=C1CCCc2c1[nH]c1cc(Cl)c(Cl)cc21.O=C1CCCc2c1[nH]c1ccc(Cl)c(Cl)c21.
What is the InChIKey of cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride?
The InChIKey is WZAGVAKMNIKNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9Cl2NO.C6H6Cl2N2.C6H8O2.ClH/c13-8-4-7-6-2-1-3-11(16)12(6)15-10(7)5-9(8)14;13-7-4-5-8-10(11(7)14)6-2-1-3-9(16)12(6)15-8;7-5-2-1-4(10-9)3-6(5)8;7-5-3-1-2-4-6(5)8;/h2*4-5,15H,1-3H2;1-3,10H,9H2;1-4H2;1H.
What are the key properties of cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride?
cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride has a molecular weight of 833.85 g/mol, XLogP of 11.39, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2-dione;(3,4-dichlorophenyl)hydrazine;5,6-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;6,7-dichloro-2,3,4,9-tetrahydrocarbazol-1-one;hydrochloride is sourced from PubChem (CID 161346683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).