ethyl 4-cyano-2-methoxy-3-nitrobenzoate

C11H10N2O5 — CID 134643310

IUPACethyl 4-cyano-2-methoxy-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(C#N)c([N+](=O)[O-])c1OC
InChIInChI=1S/C11H10N2O5/c1-3-18-11(14)8-5-4-7(6-12)9(13(15)16)10(8)17-2/h4-5H,3H2,1-2H3
InChIKeyUXXLTBJIDHSIIM-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.65
Rot. Bonds4

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

ethyl 4-cyano-2-methoxy-3-nitrobenzoate (PubChem CID 134643310) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is ethyl 4-cyano-2-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-methoxy-3-nitrobenzoate
PubChem CID134643310
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Nameethyl 4-cyano-2-methoxy-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(C#N)c([N+](=O)[O-])c1OC
InChIInChI=1S/C11H10N2O5/c1-3-18-11(14)8-5-4-7(6-12)9(13(15)16)10(8)17-2/h4-5H,3H2,1-2H3
InChIKeyUXXLTBJIDHSIIM-UHFFFAOYSA-N
XLogP1.65
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.65
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

ethyl 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
CID 134648232
4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100
3-methoxy-2-nitro-4-sulfanylbenzonitrile
CID 171028247
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
3-ethoxy-4-hydroxy-2-nitrobenzonitrile
CID 2990368
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-methoxy-3-nitrobenzoate?
The IUPAC name of ethyl 4-cyano-2-methoxy-3-nitrobenzoate (CID 134643310) is ethyl 4-cyano-2-methoxy-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-cyano-2-methoxy-3-nitrobenzoate?
The canonical SMILES for ethyl 4-cyano-2-methoxy-3-nitrobenzoate is CCOC(=O)c1ccc(C#N)c([N+](=O)[O-])c1OC.
What is the InChIKey of ethyl 4-cyano-2-methoxy-3-nitrobenzoate?
The InChIKey is UXXLTBJIDHSIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-3-18-11(14)8-5-4-7(6-12)9(13(15)16)10(8)17-2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-2-methoxy-3-nitrobenzoate?
ethyl 4-cyano-2-methoxy-3-nitrobenzoate has a molecular weight of 250.21 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-methoxy-3-nitrobenzoate is sourced from PubChem (CID 134643310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).