2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione

C13H8Cl3NO3 — CID 12620326

IUPAC2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)cc1
InChIInChI=1S/C13H8Cl3NO3/c1-20-7-4-2-6(3-5-7)17-11-10(16)12(18)8(14)9(15)13(11)19/h2-5,17H,1H3
InChIKeyWVQAYRYURCJSJW-UHFFFAOYSA-N
MW332.57 g/mol
LogP3.40
Rot. Bonds3

About 2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione

2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 12620326) has the molecular formula C13H8Cl3NO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is 2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione
PubChem CID12620326
Molecular FormulaC13H8Cl3NO3
Molecular Weight332.57 g/mol
Exact Mass330.96
IUPAC Name2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)cc1
InChIInChI=1S/C13H8Cl3NO3/c1-20-7-4-2-6(3-5-7)17-11-10(16)12(18)8(14)9(15)13(11)19/h2-5,17H,1H3
InChIKeyWVQAYRYURCJSJW-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione
CID 10335823
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
CID 138608771
2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione
CID 10404609
6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione
CID 500944
6-chloro-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23191
7-chloro-6-(3,5-dimethoxyanilino)-2-methylquinoline-5,8-dione
CID 171715778
3-bromo-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 146673844
4,6-dichloro-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 10849619
1-ethenyl-4-methoxybenzene;3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione
CID 139092302
2-chloro-4-methoxy-N-(4-methoxyphenyl)aniline
CID 139794718
2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione
CID 20645310

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione (CID 12620326) is 2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione is COc1ccc(NC2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)cc1.
What is the InChIKey of 2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WVQAYRYURCJSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO3/c1-20-7-4-2-6(3-5-7)17-11-10(16)12(18)8(14)9(15)13(11)19/h2-5,17H,1H3.
What are the key properties of 2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 332.57 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 12620326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).