(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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Related Compounds

4-Phenyl-1-(pyridine-3-carbonyl)pyrrolidin-2-one
CID 3071506
benzo[c][1,5]naphthyridin-6(5H)-one
CID 10535869
3-aminobenzo[c][1,5]naphthyridin-6(5H)-one
CID 16221809
10-fluoro-N-hydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-8-carboxamide
CID 155598423
N-[4-[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]phenyl]acetamide
CID 5911428
piperidino[4-(1H-pyrrol-1-yl)phenyl]methanone
CID 1472874
1-methyl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 2542487
Phthalimide, N-3-pyridyl-
CID 167793
2-(2-(Pyridin-2-yl)ethyl)-1H-isoindole-1,3(2H)-dione
CID 231380
2-(Pyridin-3-ylmethyl)isoindoline-1,3-dione
CID 709455
4-(2-Pyridinylmethyl)-1(2H)-phthalazinone
CID 872966
(3Z)-3-(pyridin-2-ylmethylidene)-1H-indol-2-one
CID 5796182

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).