1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine

C13H18IN3O2 — CID 47279827

IUPAC1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc([N+](=O)[O-])c(I)c2)CC1
InChIInChI=1S/C13H18IN3O2/c1-10(2)15-5-7-16(8-6-15)11-3-4-13(17(18)19)12(14)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyZQRDPALSMZKTSP-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.73
Rot. Bonds3

About 1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine

1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine (PubChem CID 47279827) has the molecular formula C13H18IN3O2 and a molecular weight of 375.21 g/mol. Its IUPAC name is 1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
PubChem CID47279827
Molecular FormulaC13H18IN3O2
Molecular Weight375.21 g/mol
Exact Mass375.04
IUPAC Name1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc([N+](=O)[O-])c(I)c2)CC1
InChIInChI=1S/C13H18IN3O2/c1-10(2)15-5-7-16(8-6-15)11-3-4-13(17(18)19)12(14)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyZQRDPALSMZKTSP-UHFFFAOYSA-N
XLogP2.73
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
CID 106494505
5-chloro-2-nitroaniline;2-nitro-5-(4-propan-2-ylpiperazin-1-yl)aniline;1-propan-2-ylpiperazine
CID 158629129
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione
CID 106494572
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
CID 106751654
5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115501168
7-(3-iodo-4-nitrophenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 103739234
1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150517

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine?
The IUPAC name of 1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine (CID 47279827) is 1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine?
The canonical SMILES for 1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine is CC(C)N1CCN(c2ccc([N+](=O)[O-])c(I)c2)CC1.
What is the InChIKey of 1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine?
The InChIKey is ZQRDPALSMZKTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O2/c1-10(2)15-5-7-16(8-6-15)11-3-4-13(17(18)19)12(14)9-11/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine?
1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine has a molecular weight of 375.21 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine is sourced from PubChem (CID 47279827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).