(4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione

C14H15NO3 — CID 82062808

IUPAC(4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione
SMILESCO/C=C1\C(=O)NC(=O)c2ccc(C(C)C)cc21
InChIInChI=1S/C14H15NO3/c1-8(2)9-4-5-10-11(6-9)12(7-18-3)14(17)15-13(10)16/h4-8H,1-3H3,(H,15,16,17)/b12-7-
InChIKeyHTWZELSZUYWAOI-GHXNOFRVSA-N
MW245.28 g/mol
LogP2.07
Rot. Bonds2

About (4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione

(4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione (PubChem CID 82062808) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione
PubChem CID82062808
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione
SMILESCO/C=C1\C(=O)NC(=O)c2ccc(C(C)C)cc21
InChIInChI=1S/C14H15NO3/c1-8(2)9-4-5-10-11(6-9)12(7-18-3)14(17)15-13(10)16/h4-8H,1-3H3,(H,15,16,17)/b12-7-
InChIKeyHTWZELSZUYWAOI-GHXNOFRVSA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.07
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)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione (CID 82062808) is (4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione is CO/C=C1\C(=O)NC(=O)c2ccc(C(C)C)cc21.
What is the InChIKey of (4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione?
The InChIKey is HTWZELSZUYWAOI-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H15NO3/c1-8(2)9-4-5-10-11(6-9)12(7-18-3)14(17)15-13(10)16/h4-8H,1-3H3,(H,15,16,17)/b12-7-.
What are the key properties of (4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione?
(4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione has a molecular weight of 245.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione is sourced from PubChem (CID 82062808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).