ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate

C22H21BrClN3O4 — CID 10744193

IUPACethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3cc([N+](=O)[O-])c(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C22H21BrClN3O4/c1-2-31-22(28)26-7-5-13(6-8-26)20-17-11-19(27(29)30)18(24)10-14(17)3-4-15-9-16(23)12-25-21(15)20/h9-12H,2-8H2,1H3
InChIKeyTXCNUXVXAYESPK-UHFFFAOYSA-N
MW506.78 g/mol
LogP5.56
Rot. Bonds2

About ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate

ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 10744193) has the molecular formula C22H21BrClN3O4 and a molecular weight of 506.78 g/mol. Its IUPAC name is ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID10744193
Molecular FormulaC22H21BrClN3O4
Molecular Weight506.78 g/mol
Exact Mass505.04
IUPAC Nameethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3cc([N+](=O)[O-])c(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C22H21BrClN3O4/c1-2-31-22(28)26-7-5-13(6-8-26)20-17-11-19(27(29)30)18(24)10-14(17)3-4-15-9-16(23)12-25-21(15)20/h9-12H,2-8H2,1H3
InChIKeyTXCNUXVXAYESPK-UHFFFAOYSA-N
XLogP5.56
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 55.56
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'}

Analyze ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate (CID 10744193) is ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3cc([N+](=O)[O-])c(Cl)cc3CCc3cc(Br)cnc32)CC1.
What is the InChIKey of ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate?
The InChIKey is TXCNUXVXAYESPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClN3O4/c1-2-31-22(28)26-7-5-13(6-8-26)20-17-11-19(27(29)30)18(24)10-14(17)3-4-15-9-16(23)12-25-21(15)20/h9-12H,2-8H2,1H3.
What are the key properties of ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate?
ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 506.78 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-bromo-13-chloro-14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 10744193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).