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

C20H13N3O3 — CID 6043980

IUPAC(3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESN#Cc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1
InChIInChI=1S/C20H13N3O3/c21-11-13-3-1-12(2-4-13)9-14-7-8-23-18(14)22-17-10-15(20(25)26)5-6-16(17)19(23)24/h1-6,9-10H,7-8H2,(H,25,26)/b14-9+
InChIKeyNPRJNERRVKNNOW-NTEUORMPSA-N
MW343.34 g/mol
LogP2.91
Rot. Bonds2

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

(3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 6043980) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is (3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID6043980
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name(3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESN#Cc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1
InChIInChI=1S/C20H13N3O3/c21-11-13-3-1-12(2-4-13)9-14-7-8-23-18(14)22-17-10-15(20(25)26)5-6-16(17)19(23)24/h1-6,9-10H,7-8H2,(H,25,26)/b14-9+
InChIKeyNPRJNERRVKNNOW-NTEUORMPSA-N
XLogP2.91
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 6043980) is (3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is N#Cc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1.
What is the InChIKey of (3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is NPRJNERRVKNNOW-NTEUORMPSA-N. The full InChI is InChI=1S/C20H13N3O3/c21-11-13-3-1-12(2-4-13)9-14-7-8-23-18(14)22-17-10-15(20(25)26)5-6-16(17)19(23)24/h1-6,9-10H,7-8H2,(H,25,26)/b14-9+.
What are the key properties of (3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-cyanophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 6043980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).