1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C31H27ClN4O3 — CID 3125649

About 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 3125649) has the molecular formula C31H27ClN4O3 and a molecular weight of 539.04 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

• Compound Name: 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• PubChem CID: 3125649
• Molecular Formula: C31H27ClN4O3
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.18
• IUPAC Name: 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
• SMILES: N#CC1(C#N)C(c2ccc(Cl)c([N+](=O)[O-])c2)C(C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=CC21
• InChI: InChI=1S/C31H27ClN4O3/c32-23-7-5-22(12-25(23)36(38)39)27-28(29(37)30-13-18-9-19(14-30)11-20(10-18)15-30)35-24-4-2-1-3-21(24)6-8-26(35)31(27,16-33)17-34/h1-8,12,18-20,26-28H,9-11,13-15H2
• InChIKey: ZWZFGQHGSRWQTE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 111.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The IUPAC name of 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 3125649) is 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

What is the SMILES notation for 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The canonical SMILES for 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)C(c2ccc(Cl)c([N+](=O)[O-])c2)C(C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=CC21.

What is the InChIKey of 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

The InChIKey is ZWZFGQHGSRWQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O3/c32-23-7-5-22(12-25(23)36(38)39)27-28(29(37)30-13-18-9-19(14-30)11-20(10-18)15-30)35-24-4-2-1-3-21(24)6-8-26(35)31(27,16-33)17-34/h1-8,12,18-20,26-28H,9-11,13-15H2.

What are the key properties of 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?

1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 539.04 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(adamantane-1-carbonyl)-2-(4-chloro-3-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 3125649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).