(3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C18H12Cl2N2O — CID 13105059

IUPAC(3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc(Cl)cc(Cl)c2nc2n1CC/C2=C\c1ccccc1
InChIInChI=1S/C18H12Cl2N2O/c19-13-9-14-16(15(20)10-13)21-17-12(6-7-22(17)18(14)23)8-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2/b12-8+
InChIKeyRXVWLTYYKPGJBJ-XYOKQWHBSA-N
MW343.21 g/mol
LogP4.65
Rot. Bonds1

About (3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 13105059) has the molecular formula C18H12Cl2N2O and a molecular weight of 343.21 g/mol. Its IUPAC name is (3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID13105059
Molecular FormulaC18H12Cl2N2O
Molecular Weight343.21 g/mol
Exact Mass342.03
IUPAC Name(3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc(Cl)cc(Cl)c2nc2n1CC/C2=C\c1ccccc1
InChIInChI=1S/C18H12Cl2N2O/c19-13-9-14-16(15(20)10-13)21-17-12(6-7-22(17)18(14)23)8-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2/b12-8+
InChIKeyRXVWLTYYKPGJBJ-XYOKQWHBSA-N
XLogP4.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3Z)-5,7-dichloro-3-[(3-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92945277
5,7-dichloro-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 136551346
(3E)-7-chloro-3-[(4-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 27102476
7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54009576
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334
(3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 18077590
(10E)-10-benzylidene-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814536
6-chloro-3-[(3-methylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4816730
6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4795679
9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 3518373
(3Z)-7-chloro-3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 17422639
7-chloro-3-[(2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54210302

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 13105059) is (3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2cc(Cl)cc(Cl)c2nc2n1CC/C2=C\c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is RXVWLTYYKPGJBJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H12Cl2N2O/c19-13-9-14-16(15(20)10-13)21-17-12(6-7-22(17)18(14)23)8-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2/b12-8+.
What are the key properties of (3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 343.21 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-5,7-dichloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 13105059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).