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

C13H16IN3O4 — CID 66082699

IUPACethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16IN3O4/c1-2-21-13(18)12-8-15-5-6-16(12)10-4-3-9(14)7-11(10)17(19)20/h3-4,7,12,15H,2,5-6,8H2,1H3
InChIKeyDJVYEDRFLBMMCX-UHFFFAOYSA-N
MW405.19 g/mol
LogP1.54
Rot. Bonds4

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

ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate (PubChem CID 66082699) has the molecular formula C13H16IN3O4 and a molecular weight of 405.19 g/mol. Its IUPAC name is ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate
PubChem CID66082699
Molecular FormulaC13H16IN3O4
Molecular Weight405.19 g/mol
Exact Mass405.02
IUPAC Nameethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16IN3O4/c1-2-21-13(18)12-8-15-5-6-16(12)10-4-3-9(14)7-11(10)17(19)20/h3-4,7,12,15H,2,5-6,8H2,1H3
InChIKeyDJVYEDRFLBMMCX-UHFFFAOYSA-N
XLogP1.54
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate (CID 66082699) is ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate is CCOC(=O)C1CNCCN1c1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate?
The InChIKey is DJVYEDRFLBMMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O4/c1-2-21-13(18)12-8-15-5-6-16(12)10-4-3-9(14)7-11(10)17(19)20/h3-4,7,12,15H,2,5-6,8H2,1H3.
What are the key properties of ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate?
ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate has a molecular weight of 405.19 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate is sourced from PubChem (CID 66082699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).