6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione

C16H11ClN2O3 — CID 10335823

IUPAC6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1
InChIInChI=1S/C16H11ClN2O3/c1-22-10-4-2-9(3-5-10)19-14-13(17)15(20)11-6-7-18-8-12(11)16(14)21/h2-8,19H,1H3
InChIKeyDMRNLJKRCVCUHO-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.03
Rot. Bonds3

About 6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione

6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione (PubChem CID 10335823) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione.

Molecular Properties

Compound Name6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione
PubChem CID10335823
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1
InChIInChI=1S/C16H11ClN2O3/c1-22-10-4-2-9(3-5-10)19-14-13(17)15(20)11-6-7-18-8-12(11)16(14)21/h2-8,19H,1H3
InChIKeyDMRNLJKRCVCUHO-UHFFFAOYSA-N
XLogP3.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione
CID 10336650
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione
CID 12620326
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
CID 138608771
6-chloro-7-(4-ethoxyanilino)phthalazine-5,8-dione
CID 142671434
6-chloro-5-(4-methoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione
CID 500944
2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
CID 129009526
6-chloro-7-(4-propylanilino)phthalazine-5,8-dione
CID 142671430
7-chloro-6-(3,5-dimethoxyanilino)-2-methylquinoline-5,8-dione
CID 171715778
3-N-(4-methoxyphenyl)pyridine-3,4-diamine
CID 13441292
4-N-(4-methoxyphenyl)pyridine-3,4-diamine
CID 13287152
6-chloro-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23191

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione?
The IUPAC name of 6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione (CID 10335823) is 6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione.
What is the SMILES notation for 6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione?
The canonical SMILES for 6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione is COc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1.
What is the InChIKey of 6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione?
The InChIKey is DMRNLJKRCVCUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c1-22-10-4-2-9(3-5-10)19-14-13(17)15(20)11-6-7-18-8-12(11)16(14)21/h2-8,19H,1H3.
What are the key properties of 6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione?
6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione has a molecular weight of 314.73 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione is sourced from PubChem (CID 10335823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).