ethyl 2-(3-cyano-4-nitrophenyl)propanoate

C12H12N2O4 — CID 121011293

IUPACethyl 2-(3-cyano-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H12N2O4/c1-3-18-12(15)8(2)9-4-5-11(14(16)17)10(6-9)7-13/h4-6,8H,3H2,1-2H3
InChIKeyHXTOXKJWJPGLQG-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-(3-cyano-4-nitrophenyl)propanoate

ethyl 2-(3-cyano-4-nitrophenyl)propanoate (PubChem CID 121011293) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 2-(3-cyano-4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-4-nitrophenyl)propanoate
PubChem CID121011293
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameethyl 2-(3-cyano-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H12N2O4/c1-3-18-12(15)8(2)9-4-5-11(14(16)17)10(6-9)7-13/h4-6,8H,3H2,1-2H3
InChIKeyHXTOXKJWJPGLQG-UHFFFAOYSA-N
XLogP2.13
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.13
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

2-nitro-5-(2-oxopentan-3-yl)benzonitrile
CID 115500711
5-(3-aminopentan-2-yl)-2-nitrobenzonitrile
CID 115500757
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
5-(3-chloropentan-2-yl)-2-nitrobenzonitrile
CID 115500800
ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
CID 104572259
5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile
CID 103488128
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
methyl 2-(3-acetyl-4-nitrophenyl)propanoate
CID 57255171
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
2-(3-cyano-4-nitroanilino)-N-propylpropanamide
CID 115500237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-4-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-(3-cyano-4-nitrophenyl)propanoate (CID 121011293) is ethyl 2-(3-cyano-4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-(3-cyano-4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-(3-cyano-4-nitrophenyl)propanoate is CCOC(=O)C(C)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of ethyl 2-(3-cyano-4-nitrophenyl)propanoate?
The InChIKey is HXTOXKJWJPGLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-18-12(15)8(2)9-4-5-11(14(16)17)10(6-9)7-13/h4-6,8H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-cyano-4-nitrophenyl)propanoate?
ethyl 2-(3-cyano-4-nitrophenyl)propanoate has a molecular weight of 248.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-4-nitrophenyl)propanoate is sourced from PubChem (CID 121011293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).