dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate

C11H10INO6 — CID 6710418

IUPACdimethyl 2-(2-iodo-4-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H10INO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(13(16)17)5-8(7)12/h3-5,9H,1-2H3
InChIKeySWLOFRYEEVOSAB-UHFFFAOYSA-N
MW379.11 g/mol
LogP1.63
Rot. Bonds4

About dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate

dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate (PubChem CID 6710418) has the molecular formula C11H10INO6 and a molecular weight of 379.11 g/mol. Its IUPAC name is dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-iodo-4-nitrophenyl)propanedioate
PubChem CID6710418
Molecular FormulaC11H10INO6
Molecular Weight379.11 g/mol
Exact Mass378.96
IUPAC Namedimethyl 2-(2-iodo-4-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H10INO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(13(16)17)5-8(7)12/h3-5,9H,1-2H3
InChIKeySWLOFRYEEVOSAB-UHFFFAOYSA-N
XLogP1.63
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.11
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
1-bromo-1-(2-iodo-4-nitrophenyl)propan-2-one
CID 131279922
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
2-(2-iodo-4-nitrophenyl)pentanoic acid
CID 104572013
methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
CID 66092888
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
CID 171206781
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate (CID 6710418) is dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate is COC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate?
The InChIKey is SWLOFRYEEVOSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(13(16)17)5-8(7)12/h3-5,9H,1-2H3.
What are the key properties of dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate?
dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate has a molecular weight of 379.11 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate is sourced from PubChem (CID 6710418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).