(3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

C23H14ClN3O6 — CID 16959793

IUPAC(3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)CC3
InChIInChI=1S/C23H14ClN3O6/c24-14-2-5-17(19(11-14)27(31)32)20-6-3-15(33-20)9-12-7-8-26-21(12)25-18-10-13(23(29)30)1-4-16(18)22(26)28/h1-6,9-11H,7-8H2,(H,29,30)/b12-9+
InChIKeyOGZJWSOTDAXHQZ-FMIVXFBMSA-N
MW463.83 g/mol
LogP4.86
Rot. Bonds4

About (3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

(3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 16959793) has the molecular formula C23H14ClN3O6 and a molecular weight of 463.83 g/mol. Its IUPAC name is (3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID16959793
Molecular FormulaC23H14ClN3O6
Molecular Weight463.83 g/mol
Exact Mass463.06
IUPAC Name(3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)CC3
InChIInChI=1S/C23H14ClN3O6/c24-14-2-5-17(19(11-14)27(31)32)20-6-3-15(33-20)9-12-7-8-26-21(12)25-18-10-13(23(29)30)1-4-16(18)22(26)28/h1-6,9-11H,7-8H2,(H,29,30)/b12-9+
InChIKeyOGZJWSOTDAXHQZ-FMIVXFBMSA-N
XLogP4.86
TPSA128.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.83
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 16959793) is (3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)CC3.
What is the InChIKey of (3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is OGZJWSOTDAXHQZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H14ClN3O6/c24-14-2-5-17(19(11-14)27(31)32)20-6-3-15(33-20)9-12-7-8-26-21(12)25-18-10-13(23(29)30)1-4-16(18)22(26)28/h1-6,9-11H,7-8H2,(H,29,30)/b12-9+.
What are the key properties of (3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 463.83 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 16959793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).