ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate

C18H19ClN4O5 — CID 108831050

About ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831050) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
• PubChem CID: 108831050
• Molecular Formula: C18H19ClN4O5
• Molecular Weight: 406.83 g/mol
• Exact Mass: 406.10
• IUPAC Name: ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C18H19ClN4O5/c1-2-28-18(25)12-5-7-22(8-6-12)17(24)13(10-20)11-21-14-3-4-15(19)16(9-14)23(26)27/h3-4,9,11-12,21H,2,5-8H2,1H3/b13-11-
• InChIKey: WJPRARCPGUGDMM-QBFSEMIESA-N
• XLogP: 2.87
• TPSA: 125.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.83
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate (CID 108831050) is ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1.

What is the InChIKey of ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?

The InChIKey is WJPRARCPGUGDMM-QBFSEMIESA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-2-28-18(25)12-5-7-22(8-6-12)17(24)13(10-20)11-21-14-3-4-15(19)16(9-14)23(26)27/h3-4,9,11-12,21H,2,5-8H2,1H3/b13-11-.

What are the key properties of ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?

ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 406.83 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).