methyl 4-cyano-2-iodo-6-nitrobenzoate

C9H5IN2O4 — CID 131465533

IUPACmethyl 4-cyano-2-iodo-6-nitrobenzoate
SMILESCOC(=O)c1c(I)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5IN2O4/c1-16-9(13)8-6(10)2-5(4-11)3-7(8)12(14)15/h2-3H,1H3
InChIKeyXAXLTKGIMYABTI-UHFFFAOYSA-N
MW332.05 g/mol
LogP1.86
Rot. Bonds2

About methyl 4-cyano-2-iodo-6-nitrobenzoate

methyl 4-cyano-2-iodo-6-nitrobenzoate (PubChem CID 131465533) has the molecular formula C9H5IN2O4 and a molecular weight of 332.05 g/mol. Its IUPAC name is methyl 4-cyano-2-iodo-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-iodo-6-nitrobenzoate
PubChem CID131465533
Molecular FormulaC9H5IN2O4
Molecular Weight332.05 g/mol
Exact Mass331.93
IUPAC Namemethyl 4-cyano-2-iodo-6-nitrobenzoate
SMILESCOC(=O)c1c(I)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5IN2O4/c1-16-9(13)8-6(10)2-5(4-11)3-7(8)12(14)15/h2-3H,1H3
InChIKeyXAXLTKGIMYABTI-UHFFFAOYSA-N
XLogP1.86
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.05
LogP ≤ 51.86
H-Bond Donors ≤ 50
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-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
CID 134634345
2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
CID 55130461
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
methyl 2-cyano-6-formyl-3-nitrobenzoate
CID 134647429
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate
CID 139467133
ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
CID 79357134
methyl 6-cyano-2,3-diiodobenzoate
CID 130923706
3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
CID 106840015
ethyl 2-cyano-3-iodo-6-nitrobenzoate
CID 134642186
methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
CID 134645992
3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
CID 171014382

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-iodo-6-nitrobenzoate?
The IUPAC name of methyl 4-cyano-2-iodo-6-nitrobenzoate (CID 131465533) is methyl 4-cyano-2-iodo-6-nitrobenzoate.
What is the SMILES notation for methyl 4-cyano-2-iodo-6-nitrobenzoate?
The canonical SMILES for methyl 4-cyano-2-iodo-6-nitrobenzoate is COC(=O)c1c(I)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-cyano-2-iodo-6-nitrobenzoate?
The InChIKey is XAXLTKGIMYABTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IN2O4/c1-16-9(13)8-6(10)2-5(4-11)3-7(8)12(14)15/h2-3H,1H3.
What are the key properties of methyl 4-cyano-2-iodo-6-nitrobenzoate?
methyl 4-cyano-2-iodo-6-nitrobenzoate has a molecular weight of 332.05 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-iodo-6-nitrobenzoate is sourced from PubChem (CID 131465533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).