9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile

C19H12N4O — CID 71112608

IUPAC9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile
SMILESN#CC1Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1
InChIInChI=1S/C19H12N4O/c20-11-14-10-18-22-17-9-13(4-6-15-3-1-2-8-21-15)5-7-16(17)19(24)23(18)12-14/h1-3,5,7-9,14H,10,12H2
InChIKeyDMEXGDYBWMELMO-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.89
Rot. Bonds

About 9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile

9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile (PubChem CID 71112608) has the molecular formula C19H12N4O and a molecular weight of 312.33 g/mol. Its IUPAC name is 9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile.

Molecular Properties

Compound Name9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile
PubChem CID71112608
Molecular FormulaC19H12N4O
Molecular Weight312.33 g/mol
Exact Mass312.10
IUPAC Name9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile
SMILESN#CC1Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1
InChIInChI=1S/C19H12N4O/c20-11-14-10-18-22-17-9-13(4-6-15-3-1-2-8-21-15)5-7-16(17)19(24)23(18)12-14/h1-3,5,7-9,14H,10,12H2
InChIKeyDMEXGDYBWMELMO-UHFFFAOYSA-N
XLogP1.89
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile?
The IUPAC name of 9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile (CID 71112608) is 9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile.
What is the SMILES notation for 9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile?
The canonical SMILES for 9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile is N#CC1Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.
What is the InChIKey of 9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile?
The InChIKey is DMEXGDYBWMELMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O/c20-11-14-10-18-22-17-9-13(4-6-15-3-1-2-8-21-15)5-7-16(17)19(24)23(18)12-14/h1-3,5,7-9,14H,10,12H2.
What are the key properties of 9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile?
9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile has a molecular weight of 312.33 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile is sourced from PubChem (CID 71112608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).