(3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C18H14N2O — CID 6514539

IUPAC(3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n1CC/C2=C\c1ccccc1
InChIInChI=1S/C18H14N2O/c21-18-15-8-4-5-9-16(15)19-17-14(10-11-20(17)18)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2/b14-12+
InChIKeySMIVDYUWPSDRLK-WYMLVPIESA-N
MW274.32 g/mol
LogP3.34
Rot. Bonds1

About (3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 6514539) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is (3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID6514539
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name(3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n1CC/C2=C\c1ccccc1
InChIInChI=1S/C18H14N2O/c21-18-15-8-4-5-9-16(15)19-17-14(10-11-20(17)18)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2/b14-12+
InChIKeySMIVDYUWPSDRLK-WYMLVPIESA-N
XLogP3.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 6514539) is (3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccccc2nc2n1CC/C2=C\c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is SMIVDYUWPSDRLK-WYMLVPIESA-N. The full InChI is InChI=1S/C18H14N2O/c21-18-15-8-4-5-9-16(15)19-17-14(10-11-20(17)18)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2/b14-12+.
What are the key properties of (3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 274.32 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 6514539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).