2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline

C11H11IN4O3 — CID 106418550

IUPAC2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
SMILESCc1nc(CCNc2ccc([N+](=O)[O-])cc2I)no1
InChIInChI=1S/C11H11IN4O3/c1-7-14-11(15-19-7)4-5-13-10-3-2-8(16(17)18)6-9(10)12/h2-3,6,13H,4-5H2,1H3
InChIKeyNSCNOJQYZRRLGH-UHFFFAOYSA-N
MW374.14 g/mol
LogP2.55
Rot. Bonds5

About 2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline

2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline (PubChem CID 106418550) has the molecular formula C11H11IN4O3 and a molecular weight of 374.14 g/mol. Its IUPAC name is 2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
PubChem CID106418550
Molecular FormulaC11H11IN4O3
Molecular Weight374.14 g/mol
Exact Mass373.99
IUPAC Name2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
SMILESCc1nc(CCNc2ccc([N+](=O)[O-])cc2I)no1
InChIInChI=1S/C11H11IN4O3/c1-7-14-11(15-19-7)4-5-13-10-3-2-8(16(17)18)6-9(10)12/h2-3,6,13H,4-5H2,1H3
InChIKeyNSCNOJQYZRRLGH-UHFFFAOYSA-N
XLogP2.55
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.14
LogP ≤ 52.55
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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Related Compounds

N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 114186343
2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 66095940
1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 106424261
1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine
CID 106424176
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
3-hydrazinyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 106424721
N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66094531
2-iodo-4-nitro-N-octylaniline
CID 115568882
N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
CID 66093913
2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline
CID 106404427

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline (CID 106418550) is 2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline is Cc1nc(CCNc2ccc([N+](=O)[O-])cc2I)no1.
What is the InChIKey of 2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline?
The InChIKey is NSCNOJQYZRRLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O3/c1-7-14-11(15-19-7)4-5-13-10-3-2-8(16(17)18)6-9(10)12/h2-3,6,13H,4-5H2,1H3.
What are the key properties of 2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline?
2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline has a molecular weight of 374.14 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 106418550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).