methyl 4-cyano-5-methyl-2-nitrobenzoate

C10H8N2O4 — CID 134647988

IUPACmethyl 4-cyano-5-methyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(C)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-6-3-8(10(13)16-2)9(12(14)15)4-7(6)5-11/h3-4H,1-2H3
InChIKeyZIKRLDVMBNGLLN-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.56
Rot. Bonds2

About methyl 4-cyano-5-methyl-2-nitrobenzoate

methyl 4-cyano-5-methyl-2-nitrobenzoate (PubChem CID 134647988) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is methyl 4-cyano-5-methyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-5-methyl-2-nitrobenzoate
PubChem CID134647988
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Namemethyl 4-cyano-5-methyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(C)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-6-3-8(10(13)16-2)9(12(14)15)4-7(6)5-11/h3-4H,1-2H3
InChIKeyZIKRLDVMBNGLLN-UHFFFAOYSA-N
XLogP1.56
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450
methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate
CID 159064098
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-methyl-2-nitrobenzoate?
The IUPAC name of methyl 4-cyano-5-methyl-2-nitrobenzoate (CID 134647988) is methyl 4-cyano-5-methyl-2-nitrobenzoate.
What is the SMILES notation for methyl 4-cyano-5-methyl-2-nitrobenzoate?
The canonical SMILES for methyl 4-cyano-5-methyl-2-nitrobenzoate is COC(=O)c1cc(C)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-cyano-5-methyl-2-nitrobenzoate?
The InChIKey is ZIKRLDVMBNGLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-6-3-8(10(13)16-2)9(12(14)15)4-7(6)5-11/h3-4H,1-2H3.
What are the key properties of methyl 4-cyano-5-methyl-2-nitrobenzoate?
methyl 4-cyano-5-methyl-2-nitrobenzoate has a molecular weight of 220.18 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-methyl-2-nitrobenzoate is sourced from PubChem (CID 134647988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).