methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate

C12H12N2O6 — CID 171896231

IUPACmethyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(C#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O6/c1-20-11(16)5-10(15)12(17)8-2-7(6-13)3-9(4-8)14(18)19/h2-4,10,12,15,17H,5H2,1H3
InChIKeyPQRKVMQESHIWPY-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.42
Rot. Bonds5

About methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate

methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate (PubChem CID 171896231) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate
PubChem CID171896231
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Namemethyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(C#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O6/c1-20-11(16)5-10(15)12(17)8-2-7(6-13)3-9(4-8)14(18)19/h2-4,10,12,15,17H,5H2,1H3
InChIKeyPQRKVMQESHIWPY-UHFFFAOYSA-N
XLogP0.42
TPSA133.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile
CID 171894441
methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896283
3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile
CID 171901672
methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate
CID 171895559
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
3,5-dinitrobenzonitrile
CID 20062
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
methyl (3R)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171259139

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate (CID 171896231) is methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(C#N)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate?
The InChIKey is PQRKVMQESHIWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-20-11(16)5-10(15)12(17)8-2-7(6-13)3-9(4-8)14(18)19/h2-4,10,12,15,17H,5H2,1H3.
What are the key properties of methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate?
methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate has a molecular weight of 280.24 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).