(3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C18H11Cl2N3O3 — CID 6214819

IUPAC(3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CC/C2=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H11Cl2N3O3/c19-12-2-3-13-15(9-12)21-17-11(5-6-22(17)18(13)24)7-10-1-4-14(20)16(8-10)23(25)26/h1-4,7-9H,5-6H2/b11-7+
InChIKeyJXLNNJWFNIDGRQ-YRNVUSSQSA-N
MW388.21 g/mol
LogP4.56
Rot. Bonds2

About (3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 6214819) has the molecular formula C18H11Cl2N3O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID6214819
Molecular FormulaC18H11Cl2N3O3
Molecular Weight388.21 g/mol
Exact Mass387.02
IUPAC Name(3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CC/C2=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H11Cl2N3O3/c19-12-2-3-13-15(9-12)21-17-11(5-6-22(17)18(13)24)7-10-1-4-14(20)16(8-10)23(25)26/h1-4,7-9H,5-6H2/b11-7+
InChIKeyJXLNNJWFNIDGRQ-YRNVUSSQSA-N
XLogP4.56
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 6214819) is (3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(Cl)cc2nc2n1CC/C2=C\c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is JXLNNJWFNIDGRQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H11Cl2N3O3/c19-12-2-3-13-15(9-12)21-17-11(5-6-22(17)18(13)24)7-10-1-4-14(20)16(8-10)23(25)26/h1-4,7-9H,5-6H2/b11-7+.
What are the key properties of (3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 388.21 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 6214819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).