7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C11H9N3O3 — CID 928447

IUPAC7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1CCC2
InChIInChI=1S/C11H9N3O3/c15-11-8-6-7(14(16)17)3-4-9(8)12-10-2-1-5-13(10)11/h3-4,6H,1-2,5H2
InChIKeyMGBUVOJNPYIVNJ-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.25
Rot. Bonds1

About 7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 928447) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID928447
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1CCC2
InChIInChI=1S/C11H9N3O3/c15-11-8-6-7(14(16)17)3-4-9(8)12-10-2-1-5-13(10)11/h3-4,6H,1-2,5H2
InChIKeyMGBUVOJNPYIVNJ-UHFFFAOYSA-N
XLogP1.25
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.25
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 7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 928447) is 7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is O=c1c2cc([N+](=O)[O-])ccc2nc2n1CCC2.
What is the InChIKey of 7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is MGBUVOJNPYIVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c15-11-8-6-7(14(16)17)3-4-9(8)12-10-2-1-5-13(10)11/h3-4,6H,1-2,5H2.
What are the key properties of 7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 231.21 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 928447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).