(3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

C19H12Cl2N2O3 — CID 6519480

IUPAC(3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)cc1Cl)CC3
InChIInChI=1S/C19H12Cl2N2O3/c20-13-3-1-10(15(21)9-13)7-11-5-6-23-17(11)22-16-8-12(19(25)26)2-4-14(16)18(23)24/h1-4,7-9H,5-6H2,(H,25,26)/b11-7+
InChIKeySHXBJFXIBSBMMB-YRNVUSSQSA-N
MW387.22 g/mol
LogP4.35
Rot. Bonds2

About (3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

(3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 6519480) has the molecular formula C19H12Cl2N2O3 and a molecular weight of 387.22 g/mol. Its IUPAC name is (3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID6519480
Molecular FormulaC19H12Cl2N2O3
Molecular Weight387.22 g/mol
Exact Mass386.02
IUPAC Name(3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)cc1Cl)CC3
InChIInChI=1S/C19H12Cl2N2O3/c20-13-3-1-10(15(21)9-13)7-11-5-6-23-17(11)22-16-8-12(19(25)26)2-4-14(16)18(23)24/h1-4,7-9H,5-6H2,(H,25,26)/b11-7+
InChIKeySHXBJFXIBSBMMB-YRNVUSSQSA-N
XLogP4.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 6519480) is (3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)cc1Cl)CC3.
What is the InChIKey of (3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is SHXBJFXIBSBMMB-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H12Cl2N2O3/c20-13-3-1-10(15(21)9-13)7-11-5-6-23-17(11)22-16-8-12(19(25)26)2-4-14(16)18(23)24/h1-4,7-9H,5-6H2,(H,25,26)/b11-7+.
What are the key properties of (3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 387.22 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 6519480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).