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

C10H9IN4O3 — CID 103703220

IUPAC3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])c(I)c2)no1
InChIInChI=1S/C10H9IN4O3/c1-6-13-10(14-18-6)5-12-7-2-3-9(15(16)17)8(11)4-7/h2-4,12H,5H2,1H3
InChIKeyZZLLAHHVEPVICJ-UHFFFAOYSA-N
MW360.11 g/mol
LogP2.50
Rot. Bonds4

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

3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline (PubChem CID 103703220) has the molecular formula C10H9IN4O3 and a molecular weight of 360.11 g/mol. Its IUPAC name is 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
PubChem CID103703220
Molecular FormulaC10H9IN4O3
Molecular Weight360.11 g/mol
Exact Mass359.97
IUPAC Name3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])c(I)c2)no1
InChIInChI=1S/C10H9IN4O3/c1-6-13-10(14-18-6)5-12-7-2-3-9(15(16)17)8(11)4-7/h2-4,12H,5H2,1H3
InChIKeyZZLLAHHVEPVICJ-UHFFFAOYSA-N
XLogP2.50
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.11
LogP ≤ 52.50
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

5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
CID 106400542
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
CID 47357957
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746525
4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746517
1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 84585012
4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 106407733
4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741978
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 114183772
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitropyridin-3-amine
CID 103703201
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzenesulfonamide
CID 106402805
3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 47277007

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline (CID 103703220) is 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline is Cc1nc(CNc2ccc([N+](=O)[O-])c(I)c2)no1.
What is the InChIKey of 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline?
The InChIKey is ZZLLAHHVEPVICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN4O3/c1-6-13-10(14-18-6)5-12-7-2-3-9(15(16)17)8(11)4-7/h2-4,12H,5H2,1H3.
What are the key properties of 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline?
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline has a molecular weight of 360.11 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 103703220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).