(4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione

C11H8ClNO3 — CID 82062795

IUPAC(4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione
SMILESCO/C=C1\C(=O)NC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C11H8ClNO3/c1-16-5-9-8-4-6(12)2-3-7(8)10(14)13-11(9)15/h2-5H,1H3,(H,13,14,15)/b9-5-
InChIKeyDLSJRXDGQAMDDQ-UITAMQMPSA-N
MW237.64 g/mol
LogP1.60
Rot. Bonds1

About (4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione

(4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione (PubChem CID 82062795) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is (4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione
PubChem CID82062795
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name(4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione
SMILESCO/C=C1\C(=O)NC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C11H8ClNO3/c1-16-5-9-8-4-6(12)2-3-7(8)10(14)13-11(9)15/h2-5H,1H3,(H,13,14,15)/b9-5-
InChIKeyDLSJRXDGQAMDDQ-UITAMQMPSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione?
The IUPAC name of (4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione (CID 82062795) is (4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione is CO/C=C1\C(=O)NC(=O)c2ccc(Cl)cc21.
What is the InChIKey of (4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione?
The InChIKey is DLSJRXDGQAMDDQ-UITAMQMPSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-16-5-9-8-4-6(12)2-3-7(8)10(14)13-11(9)15/h2-5H,1H3,(H,13,14,15)/b9-5-.
What are the key properties of (4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione?
(4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione has a molecular weight of 237.64 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione is sourced from PubChem (CID 82062795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).