methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate

C20H15ClN2O3 — CID 9033519

About methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate

methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate (PubChem CID 9033519) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
• PubChem CID: 9033519
• Molecular Formula: C20H15ClN2O3
• Molecular Weight: 366.80 g/mol
• Exact Mass: 366.08
• IUPAC Name: methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
• SMILES: COC(=O)c1ccccc1/C=C1\CCn2c1nc1cc(Cl)ccc1c2=O
• InChI: InChI=1S/C20H15ClN2O3/c1-26-20(25)15-5-3-2-4-12(15)10-13-8-9-23-18(13)22-17-11-14(21)6-7-16(17)19(23)24/h2-7,10-11H,8-9H2,1H3/b13-10+
• InChIKey: NWJREOKFVNRIPB-JLHYYAGUSA-N
• XLogP: 3.78
• TPSA: 61.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.80
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?

The IUPAC name of methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate (CID 9033519) is methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate.

What is the SMILES notation for methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?

The canonical SMILES for methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate is COC(=O)c1ccccc1/C=C1\CCn2c1nc1cc(Cl)ccc1c2=O.

What is the InChIKey of methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?

The InChIKey is NWJREOKFVNRIPB-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c1-26-20(25)15-5-3-2-4-12(15)10-13-8-9-23-18(13)22-17-11-14(21)6-7-16(17)19(23)24/h2-7,10-11H,8-9H2,1H3/b13-10+.

What are the key properties of methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?

methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate has a molecular weight of 366.80 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate is sourced from PubChem (CID 9033519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).