3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile

C11H12N2O5 — CID 171901672

IUPAC3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile
SMILESCOc1cc(C(O)C(O)CC#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-18-9-5-7(4-8(6-9)13(16)17)11(15)10(14)2-3-12/h4-6,10-11,14-15H,2H2,1H3
InChIKeyGMZZHGZRCUHEOZ-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.91
Rot. Bonds5

About 3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile

3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile (PubChem CID 171901672) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile
PubChem CID171901672
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile
SMILESCOc1cc(C(O)C(O)CC#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-18-9-5-7(4-8(6-9)13(16)17)11(15)10(14)2-3-12/h4-6,10-11,14-15H,2H2,1H3
InChIKeyGMZZHGZRCUHEOZ-UHFFFAOYSA-N
XLogP0.91
TPSA116.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.91
H-Bond Donors ≤ 52
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

methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896231
4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901601
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
4-(3-formyl-4-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901883
3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile
CID 171901680
4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901884
3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile
CID 171894441
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
CID 171260699
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile (CID 171901672) is 3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile is COc1cc(C(O)C(O)CC#N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile?
The InChIKey is GMZZHGZRCUHEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-18-9-5-7(4-8(6-9)13(16)17)11(15)10(14)2-3-12/h4-6,10-11,14-15H,2H2,1H3.
What are the key properties of 3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile?
3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile has a molecular weight of 252.23 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile is sourced from PubChem (CID 171901672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).