3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile

C11H12N2O5 — CID 171901680

IUPAC3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile
SMILESCOc1cccc([N+](=O)[O-])c1C(O)C(O)CC#N
InChIInChI=1S/C11H12N2O5/c1-18-9-4-2-3-7(13(16)17)10(9)11(15)8(14)5-6-12/h2-4,8,11,14-15H,5H2,1H3
InChIKeyWDZYGOIRTJJBLD-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.91
Rot. Bonds5

About 3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile

3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile (PubChem CID 171901680) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile
PubChem CID171901680
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile
SMILESCOc1cccc([N+](=O)[O-])c1C(O)C(O)CC#N
InChIInChI=1S/C11H12N2O5/c1-18-9-4-2-3-7(13(16)17)10(9)11(15)8(14)5-6-12/h2-4,8,11,14-15H,5H2,1H3
InChIKeyWDZYGOIRTJJBLD-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

1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820591
4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901415
CID 160738129
CID 160738129
3-(2-nitrophenoxy)butanenitrile
CID 114995184
4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901410
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151
2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile
CID 53447012
3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile
CID 171901672
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
2-(2-nitrophenoxy)propanenitrile
CID 60625801
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
N-ethyl-2-methoxy-6-nitroaniline
CID 89287909

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile (CID 171901680) is 3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile is COc1cccc([N+](=O)[O-])c1C(O)C(O)CC#N.
What is the InChIKey of 3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile?
The InChIKey is WDZYGOIRTJJBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-18-9-4-2-3-7(13(16)17)10(9)11(15)8(14)5-6-12/h2-4,8,11,14-15H,5H2,1H3.
What are the key properties of 3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile?
3,4-dihydroxy-4-(2-methoxy-6-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-(2-methoxy-6-nitrophenyl)butanenitrile is sourced from PubChem (CID 171901680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).