methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate

C13H17IN2O4 — CID 106493211

IUPACmethyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C13H17IN2O4/c1-8(2)6-11(13(17)20-3)15-9-4-5-12(16(18)19)10(14)7-9/h4-5,7-8,11,15H,6H2,1-3H3
InChIKeyRMQBTAIFZDTSHW-UHFFFAOYSA-N
MW392.19 g/mol
LogP3.20
Rot. Bonds6

About methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate

methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate (PubChem CID 106493211) has the molecular formula C13H17IN2O4 and a molecular weight of 392.19 g/mol. Its IUPAC name is methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate
PubChem CID106493211
Molecular FormulaC13H17IN2O4
Molecular Weight392.19 g/mol
Exact Mass392.02
IUPAC Namemethyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C13H17IN2O4/c1-8(2)6-11(13(17)20-3)15-9-4-5-12(16(18)19)10(14)7-9/h4-5,7-8,11,15H,6H2,1-3H3
InChIKeyRMQBTAIFZDTSHW-UHFFFAOYSA-N
XLogP3.20
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate 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

methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
CID 79826081
methyl 2-(3,4-diaminoanilino)-4-methylpentanoate
CID 106750642
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
CID 106493472
methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
CID 83003318
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 95149393
3-iodo-4-nitro-N-(1-phenylethyl)aniline
CID 106493116
3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106214049
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350723
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194
methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate
CID 610925

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate?
The IUPAC name of methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate (CID 106493211) is methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate?
The InChIKey is RMQBTAIFZDTSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O4/c1-8(2)6-11(13(17)20-3)15-9-4-5-12(16(18)19)10(14)7-9/h4-5,7-8,11,15H,6H2,1-3H3.
What are the key properties of methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate?
methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate has a molecular weight of 392.19 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate is sourced from PubChem (CID 106493211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).