ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate

C11H10N2O5 — CID 134644583

IUPACethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate
SMILESCCOC(=O)c1cc(C#N)c([N+](=O)[O-])cc1CO
InChIInChI=1S/C11H10N2O5/c1-2-18-11(15)9-3-7(5-12)10(13(16)17)4-8(9)6-14/h3-4,14H,2,6H2,1H3
InChIKeyXCMXPNLLOJBWEN-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.14
Rot. Bonds4

About ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate

ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate (PubChem CID 134644583) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate
PubChem CID134644583
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Nameethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate
SMILESCCOC(=O)c1cc(C#N)c([N+](=O)[O-])cc1CO
InChIInChI=1S/C11H10N2O5/c1-2-18-11(15)9-3-7(5-12)10(13(16)17)4-8(9)6-14/h3-4,14H,2,6H2,1H3
InChIKeyXCMXPNLLOJBWEN-UHFFFAOYSA-N
XLogP1.14
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.14
H-Bond Donors ≤ 51
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 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
CID 134650598
ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
CID 134643521
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450
ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate
CID 134654300
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate?
The IUPAC name of ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate (CID 134644583) is ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate.
What is the SMILES notation for ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate?
The canonical SMILES for ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate is CCOC(=O)c1cc(C#N)c([N+](=O)[O-])cc1CO.
What is the InChIKey of ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate?
The InChIKey is XCMXPNLLOJBWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-2-18-11(15)9-3-7(5-12)10(13(16)17)4-8(9)6-14/h3-4,14H,2,6H2,1H3.
What are the key properties of ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate?
ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate has a molecular weight of 250.21 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate is sourced from PubChem (CID 134644583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).