methyl 4-hydroxy-4-(3-nitrophenyl)butanoate

C11H13NO5 — CID 54942556

IUPACmethyl 4-hydroxy-4-(3-nitrophenyl)butanoate
SMILESCOC(=O)CCC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO5/c1-17-11(14)6-5-10(13)8-3-2-4-9(7-8)12(15)16/h2-4,7,10,13H,5-6H2,1H3
InChIKeyJDPCYRUDXLSAAG-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.58
Rot. Bonds5

About methyl 4-hydroxy-4-(3-nitrophenyl)butanoate

methyl 4-hydroxy-4-(3-nitrophenyl)butanoate (PubChem CID 54942556) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 4-hydroxy-4-(3-nitrophenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-(3-nitrophenyl)butanoate
PubChem CID54942556
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namemethyl 4-hydroxy-4-(3-nitrophenyl)butanoate
SMILESCOC(=O)CCC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO5/c1-17-11(14)6-5-10(13)8-3-2-4-9(7-8)12(15)16/h2-4,7,10,13H,5-6H2,1H3
InChIKeyJDPCYRUDXLSAAG-UHFFFAOYSA-N
XLogP1.58
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
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

methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
CID 10474494
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174
methyl 4-(3-fluorophenyl)-4-hydroxybutanoate
CID 60731823
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
7-hydroxy-7-(3-nitrophenyl)heptanenitrile
CID 134903273

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-(3-nitrophenyl)butanoate?
The IUPAC name of methyl 4-hydroxy-4-(3-nitrophenyl)butanoate (CID 54942556) is methyl 4-hydroxy-4-(3-nitrophenyl)butanoate.
What is the SMILES notation for methyl 4-hydroxy-4-(3-nitrophenyl)butanoate?
The canonical SMILES for methyl 4-hydroxy-4-(3-nitrophenyl)butanoate is COC(=O)CCC(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-hydroxy-4-(3-nitrophenyl)butanoate?
The InChIKey is JDPCYRUDXLSAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-17-11(14)6-5-10(13)8-3-2-4-9(7-8)12(15)16/h2-4,7,10,13H,5-6H2,1H3.
What are the key properties of methyl 4-hydroxy-4-(3-nitrophenyl)butanoate?
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate has a molecular weight of 239.23 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-(3-nitrophenyl)butanoate is sourced from PubChem (CID 54942556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).