9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile

C20H11N3O3 — CID 69375189

IUPAC9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile
SMILESN#Cc1cc(C(=O)c2ccccc2)c2c(c1)cc([N+](=O)[O-])c1cccn12
InChIInChI=1S/C20H11N3O3/c21-12-13-9-15-11-18(23(25)26)17-7-4-8-22(17)19(15)16(10-13)20(24)14-5-2-1-3-6-14/h1-11H
InChIKeyJPNQFYCISMWOOL-UHFFFAOYSA-N
MW341.33 g/mol
LogP4.10
Rot. Bonds3

About 9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile

9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile (PubChem CID 69375189) has the molecular formula C20H11N3O3 and a molecular weight of 341.33 g/mol. Its IUPAC name is 9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile.

Molecular Properties

Compound Name9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile
PubChem CID69375189
Molecular FormulaC20H11N3O3
Molecular Weight341.33 g/mol
Exact Mass341.08
IUPAC Name9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile
SMILESN#Cc1cc(C(=O)c2ccccc2)c2c(c1)cc([N+](=O)[O-])c1cccn12
InChIInChI=1S/C20H11N3O3/c21-12-13-9-15-11-18(23(25)26)17-7-4-8-22(17)19(15)16(10-13)20(24)14-5-2-1-3-6-14/h1-11H
InChIKeyJPNQFYCISMWOOL-UHFFFAOYSA-N
XLogP4.10
TPSA88.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.10
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 9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile?
The IUPAC name of 9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile (CID 69375189) is 9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile.
What is the SMILES notation for 9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile?
The canonical SMILES for 9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile is N#Cc1cc(C(=O)c2ccccc2)c2c(c1)cc([N+](=O)[O-])c1cccn12.
What is the InChIKey of 9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile?
The InChIKey is JPNQFYCISMWOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O3/c21-12-13-9-15-11-18(23(25)26)17-7-4-8-22(17)19(15)16(10-13)20(24)14-5-2-1-3-6-14/h1-11H.
What are the key properties of 9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile?
9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile has a molecular weight of 341.33 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile is sourced from PubChem (CID 69375189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).