(3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C22H15N3O3 — CID 7945514

About (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 7945514) has the molecular formula C22H15N3O3 and a molecular weight of 369.38 g/mol. Its IUPAC name is (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

• Compound Name: (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
• PubChem CID: 7945514
• Molecular Formula: C22H15N3O3
• Molecular Weight: 369.38 g/mol
• Exact Mass: 369.11
• IUPAC Name: (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
• SMILES: O=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C/c1cccc2ccccc12
• InChI: InChI=1S/C22H15N3O3/c26-22-19-13-17(25(27)28)8-9-20(19)23-21-16(10-11-24(21)22)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-9,12-13H,10-11H2/b16-12-
• InChIKey: JMROTCWVPXPGRD-VBKFSLOCSA-N
• XLogP: 4.40
• TPSA: 78.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.38
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

The IUPAC name of (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 7945514) is (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

What is the SMILES notation for (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

The canonical SMILES for (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C/c1cccc2ccccc12.

What is the InChIKey of (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

The InChIKey is JMROTCWVPXPGRD-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H15N3O3/c26-22-19-13-17(25(27)28)8-9-20(19)23-21-16(10-11-24(21)22)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-9,12-13H,10-11H2/b16-12-.

What are the key properties of (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?

(3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 369.38 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 7945514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).