methyl 4-cyano-2-ethyl-3-nitrobenzoate

C11H10N2O4 — CID 134613560

IUPACmethyl 4-cyano-2-ethyl-3-nitrobenzoate
SMILESCCc1c(C(=O)OC)ccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c1-3-8-9(11(14)17-2)5-4-7(6-12)10(8)13(15)16/h4-5H,3H2,1-2H3
InChIKeyYWLMIGIINNAUQI-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.82
Rot. Bonds3

About methyl 4-cyano-2-ethyl-3-nitrobenzoate

methyl 4-cyano-2-ethyl-3-nitrobenzoate (PubChem CID 134613560) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is methyl 4-cyano-2-ethyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-ethyl-3-nitrobenzoate
PubChem CID134613560
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Namemethyl 4-cyano-2-ethyl-3-nitrobenzoate
SMILESCCc1c(C(=O)OC)ccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c1-3-8-9(11(14)17-2)5-4-7(6-12)10(8)13(15)16/h4-5H,3H2,1-2H3
InChIKeyYWLMIGIINNAUQI-UHFFFAOYSA-N
XLogP1.82
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.82
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-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515
methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
CID 134648232
methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111
ethyl 4-cyano-2-methoxy-3-nitrobenzoate
CID 134643310
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
CID 134647579
methyl 3-cyano-2-nitro-6-(trifluoromethyl)benzoate
CID 134648105

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-ethyl-3-nitrobenzoate?
The IUPAC name of methyl 4-cyano-2-ethyl-3-nitrobenzoate (CID 134613560) is methyl 4-cyano-2-ethyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-cyano-2-ethyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-cyano-2-ethyl-3-nitrobenzoate is CCc1c(C(=O)OC)ccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of methyl 4-cyano-2-ethyl-3-nitrobenzoate?
The InChIKey is YWLMIGIINNAUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-3-8-9(11(14)17-2)5-4-7(6-12)10(8)13(15)16/h4-5H,3H2,1-2H3.
What are the key properties of methyl 4-cyano-2-ethyl-3-nitrobenzoate?
methyl 4-cyano-2-ethyl-3-nitrobenzoate has a molecular weight of 234.21 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-ethyl-3-nitrobenzoate is sourced from PubChem (CID 134613560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).