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

C17H13ClN2O2 — CID 10245036

IUPAC6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione
SMILESCCc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1
InChIInChI=1S/C17H13ClN2O2/c1-2-10-3-5-11(6-4-10)20-15-14(18)16(21)12-7-8-19-9-13(12)17(15)22/h3-9,20H,2H2,1H3
InChIKeyQJGDPRCMNRLKMA-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.59
Rot. Bonds3

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

6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione (PubChem CID 10245036) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione.

Molecular Properties

Compound Name6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione
PubChem CID10245036
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione
SMILESCCc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1
InChIInChI=1S/C17H13ClN2O2/c1-2-10-3-5-11(6-4-10)20-15-14(18)16(21)12-7-8-19-9-13(12)17(15)22/h3-9,20H,2H2,1H3
InChIKeyQJGDPRCMNRLKMA-UHFFFAOYSA-N
XLogP3.59
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione?
The IUPAC name of 6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione (CID 10245036) is 6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione.
What is the SMILES notation for 6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione?
The canonical SMILES for 6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione is CCc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1.
What is the InChIKey of 6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione?
The InChIKey is QJGDPRCMNRLKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-2-10-3-5-11(6-4-10)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-ethylanilino)isoquinoline-5,8-dione?
6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione has a molecular weight of 312.76 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-ethylanilino)isoquinoline-5,8-dione is sourced from PubChem (CID 10245036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).