methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate

C10H6F2N2O5 — CID 134646728

IUPACmethyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate
SMILESCOC(=O)c1c(C#N)cc([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C10H6F2N2O5/c1-18-9(15)8-5(4-13)2-6(14(16)17)3-7(8)19-10(11)12/h2-3,10H,1H3
InChIKeyMXYJVRIJAISUQZ-UHFFFAOYSA-N
MW272.16 g/mol
LogP1.85
Rot. Bonds4

About methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate

methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate (PubChem CID 134646728) has the molecular formula C10H6F2N2O5 and a molecular weight of 272.16 g/mol. Its IUPAC name is methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate
PubChem CID134646728
Molecular FormulaC10H6F2N2O5
Molecular Weight272.16 g/mol
Exact Mass272.02
IUPAC Namemethyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate
SMILESCOC(=O)c1c(C#N)cc([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C10H6F2N2O5/c1-18-9(15)8-5(4-13)2-6(14(16)17)3-7(8)19-10(11)12/h2-3,10H,1H3
InChIKeyMXYJVRIJAISUQZ-UHFFFAOYSA-N
XLogP1.85
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646744
methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate
CID 134646242
1-[2-amino-6-(difluoromethoxy)-4-nitrophenyl]ethanone
CID 171034000
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate
CID 171023609
methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 134653770
dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate?
The IUPAC name of methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate (CID 134646728) is methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate?
The canonical SMILES for methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate is COC(=O)c1c(C#N)cc([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate?
The InChIKey is MXYJVRIJAISUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O5/c1-18-9(15)8-5(4-13)2-6(14(16)17)3-7(8)19-10(11)12/h2-3,10H,1H3.
What are the key properties of methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate?
methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate has a molecular weight of 272.16 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-(difluoromethoxy)-4-nitrobenzoate is sourced from PubChem (CID 134646728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).