methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate

C12H11N3O6S — CID 18920150

IUPACmethyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-n2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O6S/c1-21-12(16)8-5-11(22(2,19)20)10(6-9(8)15(17)18)14-4-3-13-7-14/h3-7H,1-2H3
InChIKeyJBOKLXKMXMWGJG-UHFFFAOYSA-N
MW325.30 g/mol
LogP0.97
Rot. Bonds4

About methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate

methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate (PubChem CID 18920150) has the molecular formula C12H11N3O6S and a molecular weight of 325.30 g/mol. Its IUPAC name is methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate
PubChem CID18920150
Molecular FormulaC12H11N3O6S
Molecular Weight325.30 g/mol
Exact Mass325.04
IUPAC Namemethyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-n2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O6S/c1-21-12(16)8-5-11(22(2,19)20)10(6-9(8)15(17)18)14-4-3-13-7-14/h3-7H,1-2H3
InChIKeyJBOKLXKMXMWGJG-UHFFFAOYSA-N
XLogP0.97
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate
CID 18920046
methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate
CID 18937370
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CID 54430572
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate
CID 18695422
methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
CID 131511242
(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
CID 51149619
[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
CID 78765885
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
CID 23046767
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026

Frequently Asked Questions

What is the IUPAC name of methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate?
The IUPAC name of methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate (CID 18920150) is methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate.
What is the SMILES notation for methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate?
The canonical SMILES for methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate is COC(=O)c1cc(S(C)(=O)=O)c(-n2ccnc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate?
The InChIKey is JBOKLXKMXMWGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6S/c1-21-12(16)8-5-11(22(2,19)20)10(6-9(8)15(17)18)14-4-3-13-7-14/h3-7H,1-2H3.
What are the key properties of methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate?
methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate has a molecular weight of 325.30 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate is sourced from PubChem (CID 18920150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).