ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate

C13H16IN3O3 — CID 89203073

IUPACethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(N=O)cc2I)CC1
InChIInChI=1S/C13H16IN3O3/c1-2-20-13(18)17-7-5-16(6-8-17)12-4-3-10(15-19)9-11(12)14/h3-4,9H,2,5-8H2,1H3
InChIKeyHWEHBEZKTARLDZ-UHFFFAOYSA-N
MW389.19 g/mol
LogP2.97
Rot. Bonds3

About ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate

ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate (PubChem CID 89203073) has the molecular formula C13H16IN3O3 and a molecular weight of 389.19 g/mol. Its IUPAC name is ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate
PubChem CID89203073
Molecular FormulaC13H16IN3O3
Molecular Weight389.19 g/mol
Exact Mass389.02
IUPAC Nameethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(N=O)cc2I)CC1
InChIInChI=1S/C13H16IN3O3/c1-2-20-13(18)17-7-5-16(6-8-17)12-4-3-10(15-19)9-11(12)14/h3-4,9H,2,5-8H2,1H3
InChIKeyHWEHBEZKTARLDZ-UHFFFAOYSA-N
XLogP2.97
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate (CID 89203073) is ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(N=O)cc2I)CC1.
What is the InChIKey of ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate?
The InChIKey is HWEHBEZKTARLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O3/c1-2-20-13(18)17-7-5-16(6-8-17)12-4-3-10(15-19)9-11(12)14/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate?
ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate has a molecular weight of 389.19 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 89203073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).