methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate

C12H15IN2O4 — CID 66092888

IUPACmethyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H15IN2O4/c1-8(12(16)19-3)7-14(2)11-5-4-9(15(17)18)6-10(11)13/h4-6,8H,7H2,1-3H3
InChIKeyYOUHYVDKMFBJCG-UHFFFAOYSA-N
MW378.17 g/mol
LogP2.44
Rot. Bonds5

About methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate

methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate (PubChem CID 66092888) has the molecular formula C12H15IN2O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
PubChem CID66092888
Molecular FormulaC12H15IN2O4
Molecular Weight378.17 g/mol
Exact Mass378.01
IUPAC Namemethyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H15IN2O4/c1-8(12(16)19-3)7-14(2)11-5-4-9(15(17)18)6-10(11)13/h4-6,8H,7H2,1-3H3
InChIKeyYOUHYVDKMFBJCG-UHFFFAOYSA-N
XLogP2.44
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate
CID 63735155
methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
CID 62005975
2-(2-iodo-N-methyl-4-nitroanilino)ethanol
CID 66093920
N'-(2-iodo-4-nitrophenyl)-N,N'-dimethylethane-1,2-diamine
CID 66093674
1-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 79389473
dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate
CID 6710418
methyl 2-methyl-3-[methyl-(6-nitro-3-pyridinyl)amino]propanoate
CID 62006355
methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate
CID 107933615
3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 122064668
3-(4-amino-2-iodo-N-methylanilino)-N,2-dimethylpropanamide
CID 106914273
3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227998
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate?
The IUPAC name of methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate (CID 66092888) is methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate is COC(=O)C(C)CN(C)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate?
The InChIKey is YOUHYVDKMFBJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O4/c1-8(12(16)19-3)7-14(2)11-5-4-9(15(17)18)6-10(11)13/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate?
methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate has a molecular weight of 378.17 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate is sourced from PubChem (CID 66092888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).