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

C11H11IN4O3 — CID 133463433

IUPAC4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline
SMILESCc1nc(CN(C)c2ccc(I)cc2[N+](=O)[O-])no1
InChIInChI=1S/C11H11IN4O3/c1-7-13-11(14-19-7)6-15(2)9-4-3-8(12)5-10(9)16(17)18/h3-5H,6H2,1-2H3
InChIKeyKGYUXLBNQKJFRE-UHFFFAOYSA-N
MW374.14 g/mol
LogP2.53
Rot. Bonds4

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

4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline (PubChem CID 133463433) has the molecular formula C11H11IN4O3 and a molecular weight of 374.14 g/mol. Its IUPAC name is 4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline
PubChem CID133463433
Molecular FormulaC11H11IN4O3
Molecular Weight374.14 g/mol
Exact Mass373.99
IUPAC Name4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline
SMILESCc1nc(CN(C)c2ccc(I)cc2[N+](=O)[O-])no1
InChIInChI=1S/C11H11IN4O3/c1-7-13-11(14-19-7)6-15(2)9-4-3-8(12)5-10(9)16(17)18/h3-5H,6H2,1-2H3
InChIKeyKGYUXLBNQKJFRE-UHFFFAOYSA-N
XLogP2.53
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.14
LogP ≤ 52.53
H-Bond Donors ≤ 50
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'}

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

4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133463472
[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133463468
2-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol
CID 115658302
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103703220
3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide
CID 86796190
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline
CID 46265020
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
CID 106400542
4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
CID 66066460
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432
N'-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 114900595

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline (CID 133463433) is 4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline is Cc1nc(CN(C)c2ccc(I)cc2[N+](=O)[O-])no1.
What is the InChIKey of 4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline?
The InChIKey is KGYUXLBNQKJFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O3/c1-7-13-11(14-19-7)6-15(2)9-4-3-8(12)5-10(9)16(17)18/h3-5H,6H2,1-2H3.
What are the key properties of 4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline?
4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline has a molecular weight of 374.14 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 133463433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).