1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C22H16BrN3O — CID 3728475

IUPAC1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(=O)C1C(c2ccc(Br)cc2)C(C#N)(C#N)C2C=Cc3ccccc3N12
InChIInChI=1S/C22H16BrN3O/c1-14(27)21-20(16-6-9-17(23)10-7-16)22(12-24,13-25)19-11-8-15-4-2-3-5-18(15)26(19)21/h2-11,19-21H,1H3
InChIKeyOUUSWJFCCBCRBM-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.44
Rot. Bonds2

About 1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 3728475) has the molecular formula C22H16BrN3O and a molecular weight of 418.29 g/mol. Its IUPAC name is 1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID3728475
Molecular FormulaC22H16BrN3O
Molecular Weight418.29 g/mol
Exact Mass417.05
IUPAC Name1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(=O)C1C(c2ccc(Br)cc2)C(C#N)(C#N)C2C=Cc3ccccc3N12
InChIInChI=1S/C22H16BrN3O/c1-14(27)21-20(16-6-9-17(23)10-7-16)22(12-24,13-25)19-11-8-15-4-2-3-5-18(15)26(19)21/h2-11,19-21H,1H3
InChIKeyOUUSWJFCCBCRBM-UHFFFAOYSA-N
XLogP4.44
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of 1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 3728475) is 1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for 1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for 1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is CC(=O)C1C(c2ccc(Br)cc2)C(C#N)(C#N)C2C=Cc3ccccc3N12.
What is the InChIKey of 1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is OUUSWJFCCBCRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O/c1-14(27)21-20(16-6-9-17(23)10-7-16)22(12-24,13-25)19-11-8-15-4-2-3-5-18(15)26(19)21/h2-11,19-21H,1H3.
What are the key properties of 1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 418.29 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-(4-bromophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 3728475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).