(2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone

C27H24ClN3O3 — CID 146844508

About (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone

(2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone (PubChem CID 146844508) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone
• PubChem CID: 146844508
• Molecular Formula: C27H24ClN3O3
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.15
• IUPAC Name: (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone
• SMILES: Cc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
• InChI: InChI=1S/C27H24ClN3O3/c1-17-4-8-22-20(15-17)6-5-19-3-2-12-29-26(19)25(22)18-10-13-30(14-11-18)27(32)23-9-7-21(31(33)34)16-24(23)28/h2-4,7-9,12,15-16H,5-6,10-11,13-14H2,1H3
• InChIKey: SGUIKHANAYFLSL-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 76.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone?

The IUPAC name of (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone (CID 146844508) is (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone.

What is the SMILES notation for (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone?

The canonical SMILES for (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone is Cc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1.

What is the InChIKey of (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone?

The InChIKey is SGUIKHANAYFLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-17-4-8-22-20(15-17)6-5-19-3-2-12-29-26(19)25(22)18-10-13-30(14-11-18)27(32)23-9-7-21(31(33)34)16-24(23)28/h2-4,7-9,12,15-16H,5-6,10-11,13-14H2,1H3.

What are the key properties of (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone?

(2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone has a molecular weight of 473.96 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-nitrophenyl)-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone is sourced from PubChem (CID 146844508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).