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

C17H13ClN2O3 — CID 10336650

IUPAC6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione
SMILESCCOc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1
InChIInChI=1S/C17H13ClN2O3/c1-2-23-11-5-3-10(4-6-11)20-15-14(18)16(21)12-7-8-19-9-13(12)17(15)22/h3-9,20H,2H2,1H3
InChIKeyNKFVQRVUZXSWTH-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.42
Rot. Bonds4

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

6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione (PubChem CID 10336650) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione.

Molecular Properties

Compound Name6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione
PubChem CID10336650
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione
SMILESCCOc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1
InChIInChI=1S/C17H13ClN2O3/c1-2-23-11-5-3-10(4-6-11)20-15-14(18)16(21)12-7-8-19-9-13(12)17(15)22/h3-9,20H,2H2,1H3
InChIKeyNKFVQRVUZXSWTH-UHFFFAOYSA-N
XLogP3.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.42
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)phthalazine-5,8-dione
CID 142671434
6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione
CID 10335823
6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione
CID 44588101
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
6-chloro-7-(4-propylanilino)phthalazine-5,8-dione
CID 142671430
4-N-(4-ethoxyphenyl)pyridine-3,4-diamine
CID 29066417
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
4-(4-ethoxyanilino)pyridine-3-carboxylic acid
CID 81233372
6-chloro-2-N-(4-ethoxyphenyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80768213
4-chloro-N-(4-ethoxyphenyl)-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 62868653
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-methylpyrrole-2,5-dione
CID 110599313
1-(3-chloro-4-pyridinyl)-1-(4-ethoxyphenyl)-N-methylmethanamine
CID 105140857

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione?
The IUPAC name of 6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione (CID 10336650) is 6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione.
What is the SMILES notation for 6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione?
The canonical SMILES for 6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione is CCOc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1.
What is the InChIKey of 6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione?
The InChIKey is NKFVQRVUZXSWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-2-23-11-5-3-10(4-6-11)20-15-14(18)16(21)12-7-8-19-9-13(12)17(15)22/h3-9,20H,2H2,1H3.
What are the key properties of 6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione?
6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione has a molecular weight of 328.76 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-ethoxyanilino)isoquinoline-5,8-dione is sourced from PubChem (CID 10336650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).