5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione

C13H8Cl3NO2 — CID 163149139

IUPAC5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(Cl)/C1=N/Cc1ccccc1
InChIInChI=1S/C13H8Cl3NO2/c14-8-9(15)13(19)11(10(16)12(8)18)17-6-7-4-2-1-3-5-7/h1-5,10H,6H2/b17-11-
InChIKeyMRSZCEJYXJWHIC-BOPFTXTBSA-N
MW316.57 g/mol
LogP3.08
Rot. Bonds2

About 5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione

5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione (PubChem CID 163149139) has the molecular formula C13H8Cl3NO2 and a molecular weight of 316.57 g/mol. Its IUPAC name is 5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione
PubChem CID163149139
Molecular FormulaC13H8Cl3NO2
Molecular Weight316.57 g/mol
Exact Mass314.96
IUPAC Name5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(Cl)/C1=N/Cc1ccccc1
InChIInChI=1S/C13H8Cl3NO2/c14-8-9(15)13(19)11(10(16)12(8)18)17-6-7-4-2-1-3-5-7/h1-5,10H,6H2/b17-11-
InChIKeyMRSZCEJYXJWHIC-BOPFTXTBSA-N
XLogP3.08
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione
CID 7009477
N-benzyl-2-methyl-2,3-dihydroinden-1-imine
CID 166437795
1-benzyl-5-benzylimino-3-phenylpyrrolidin-2-one
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1-benzyl-3-benzylimino-5-(2-phenylethyl)-4-trimethylsilylpyrrolidin-2-one
CID 10389271
3-chloro-1-phenyl-4-prop-2-enyliminopyrrolidine-2,5-dione
CID 6995900
1-(4-bromophenyl)-3-chloro-4-(2-phenylethylimino)pyrrolidine-2,5-dione
CID 6973041
3-chloro-1-[(4-chlorophenyl)methyl]-4-[(2-chlorophenyl)methylimino]pyrrolidine-2,5-dione
CID 7708505
2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one
CID 12896086
(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
CID 7068180
4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
CID 137129940
5-benzylimino-4-methyl-1,2,4-dithiazolidin-3-one
CID 170541648
2-benzylimino-5-prop-2-enyl-1,3-diazinane-4,6-dione
CID 135416868

Frequently Asked Questions

What is the IUPAC name of 5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione?
The IUPAC name of 5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione (CID 163149139) is 5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione is O=C1C(Cl)=C(Cl)C(=O)C(Cl)/C1=N/Cc1ccccc1.
What is the InChIKey of 5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione?
The InChIKey is MRSZCEJYXJWHIC-BOPFTXTBSA-N. The full InChI is InChI=1S/C13H8Cl3NO2/c14-8-9(15)13(19)11(10(16)12(8)18)17-6-7-4-2-1-3-5-7/h1-5,10H,6H2/b17-11-.
What are the key properties of 5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione?
5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione has a molecular weight of 316.57 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione is sourced from PubChem (CID 163149139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).