1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione

C13H10N2O2 — CID 142846520

IUPAC1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione
SMILESCc1ccc(C#CCN2C(=O)C=CC2=O)cn1
InChIInChI=1S/C13H10N2O2/c1-10-4-5-11(9-14-10)3-2-8-15-12(16)6-7-13(15)17/h4-7,9H,8H2,1H3
InChIKeyMCJGHJWICGKFKF-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.67
Rot. Bonds1

About 1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione

1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione (PubChem CID 142846520) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione
PubChem CID142846520
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Name1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione
SMILESCc1ccc(C#CCN2C(=O)C=CC2=O)cn1
InChIInChI=1S/C13H10N2O2/c1-10-4-5-11(9-14-10)3-2-8-15-12(16)6-7-13(15)17/h4-7,9H,8H2,1H3
InChIKeyMCJGHJWICGKFKF-UHFFFAOYSA-N
XLogP0.67
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(6-(18F)fluoro-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione
CID 10421334
2-methyl-5-pent-1-ynylpyridine
CID 145255201
2-methyl-5-prop-1-ynylpyridine
CID 15373699
6-methylpyridine-3-carbonitrile;propane
CID 142590874
tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate
CID 165467310
5-(2-isothiocyanatoethynyl)-2-methylpyridine
CID 176767960
5-[2-(6-methyl-3-pyridinyl)ethynyl]imidazolidine-2,4-dione
CID 70313078
2-methyl-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine
CID 18763105
3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824660
5-pent-1-ynylpyridin-2-amine
CID 118218227
(5R)-3-[3-(4-fluorophenyl)prop-2-ynyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
CID 124576191
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-6-methylpyridine-3-carboxamide
CID 60805057

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione (CID 142846520) is 1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione is Cc1ccc(C#CCN2C(=O)C=CC2=O)cn1.
What is the InChIKey of 1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione?
The InChIKey is MCJGHJWICGKFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-10-4-5-11(9-14-10)3-2-8-15-12(16)6-7-13(15)17/h4-7,9H,8H2,1H3.
What are the key properties of 1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione?
1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione has a molecular weight of 226.23 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-methyl-3-pyridinyl)prop-2-ynyl]pyrrole-2,5-dione is sourced from PubChem (CID 142846520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).