(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione

C15H12N2O2 — CID 25113764

IUPAC(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione
SMILESCn1cccc1/C=C1\C(=O)NC(=O)c2ccccc21
InChIInChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-
InChIKeyBTYSIDSTHDDAJW-LCYFTJDESA-N
MW252.27 g/mol
LogP1.84
Rot. Bonds1

About (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione

(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione (PubChem CID 25113764) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione
PubChem CID25113764
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione
SMILESCn1cccc1/C=C1\C(=O)NC(=O)c2ccccc21
InChIInChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-
InChIKeyBTYSIDSTHDDAJW-LCYFTJDESA-N
XLogP1.84
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione (CID 25113764) is (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione is Cn1cccc1/C=C1\C(=O)NC(=O)c2ccccc21.
What is the InChIKey of (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione?
The InChIKey is BTYSIDSTHDDAJW-LCYFTJDESA-N. The full InChI is InChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-.
What are the key properties of (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione?
(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione has a molecular weight of 252.27 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 25113764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).