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

C10H9IN4O3 — CID 66066460

IUPAC4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
SMILESCc1noc(CNc2ccc(I)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H9IN4O3/c1-6-13-10(18-14-6)5-12-8-3-2-7(11)4-9(8)15(16)17/h2-4,12H,5H2,1H3
InChIKeyIEFRPOSKXZAKSH-UHFFFAOYSA-N
MW360.11 g/mol
LogP2.50
Rot. Bonds4

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

4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline (PubChem CID 66066460) has the molecular formula C10H9IN4O3 and a molecular weight of 360.11 g/mol. Its IUPAC name is 4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
PubChem CID66066460
Molecular FormulaC10H9IN4O3
Molecular Weight360.11 g/mol
Exact Mass359.97
IUPAC Name4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
SMILESCc1noc(CNc2ccc(I)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H9IN4O3/c1-6-13-10(18-14-6)5-12-8-3-2-7(11)4-9(8)15(16)17/h2-4,12H,5H2,1H3
InChIKeyIEFRPOSKXZAKSH-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

2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63750445
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
CID 54903766
4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430808
3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63672130
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61014605
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
CID 66063890
5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide
CID 61053482
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 104952649
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 46265007
N-tert-butyl-4-iodo-2-nitroaniline
CID 162381506
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline (CID 66066460) is 4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline is Cc1noc(CNc2ccc(I)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline?
The InChIKey is IEFRPOSKXZAKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN4O3/c1-6-13-10(18-14-6)5-12-8-3-2-7(11)4-9(8)15(16)17/h2-4,12H,5H2,1H3.
What are the key properties of 4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline?
4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-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 4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 66066460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).