methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate

C16H14FIN2O4 — CID 89374397

IUPACmethyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C)c(F)c1Nc1ccc(I)cc1C
InChIInChI=1S/C16H14FIN2O4/c1-8-6-10(18)4-5-12(8)19-15-11(16(21)24-3)7-13(20(22)23)9(2)14(15)17/h4-7,19H,1-3H3
InChIKeyCRRJFHOUZMZTLI-UHFFFAOYSA-N
MW444.20 g/mol
LogP4.49
Rot. Bonds4

About methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate

methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate (PubChem CID 89374397) has the molecular formula C16H14FIN2O4 and a molecular weight of 444.20 g/mol. Its IUPAC name is methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate
PubChem CID89374397
Molecular FormulaC16H14FIN2O4
Molecular Weight444.20 g/mol
Exact Mass444.00
IUPAC Namemethyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C)c(F)c1Nc1ccc(I)cc1C
InChIInChI=1S/C16H14FIN2O4/c1-8-6-10(18)4-5-12(8)19-15-11(16(21)24-3)7-13(20(22)23)9(2)14(15)17/h4-7,19H,1-3H3
InChIKeyCRRJFHOUZMZTLI-UHFFFAOYSA-N
XLogP4.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.20
LogP ≤ 54.49
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'}

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Related Compounds

methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
CID 156808966
1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
CID 23526715
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate
CID 158329558
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22226015
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286146
methyl 4-anilino-2,3-difluoro-5-nitrobenzoate
CID 87891474
N-(4-iodo-2-methylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 55450476
4-iodo-2-methyl-N-(4-nitrophenyl)aniline
CID 4763873
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate?
The IUPAC name of methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate (CID 89374397) is methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate.
What is the SMILES notation for methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate?
The canonical SMILES for methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(C)c(F)c1Nc1ccc(I)cc1C.
What is the InChIKey of methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate?
The InChIKey is CRRJFHOUZMZTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FIN2O4/c1-8-6-10(18)4-5-12(8)19-15-11(16(21)24-3)7-13(20(22)23)9(2)14(15)17/h4-7,19H,1-3H3.
What are the key properties of methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate?
methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate has a molecular weight of 444.20 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate is sourced from PubChem (CID 89374397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).