methyl 4-hydroxy-5-nitropentanoate

C6H11NO5 — CID 75032951

IUPACmethyl 4-hydroxy-5-nitropentanoate
SMILESCOC(=O)CCC(O)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO5/c1-12-6(9)3-2-5(8)4-7(10)11/h5,8H,2-4H2,1H3
InChIKeyNMEORVYDCOTDFO-UHFFFAOYSA-N
MW177.16 g/mol
LogP-0.42
Rot. Bonds5

About methyl 4-hydroxy-5-nitropentanoate

methyl 4-hydroxy-5-nitropentanoate (PubChem CID 75032951) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 4-hydroxy-5-nitropentanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-nitropentanoate
PubChem CID75032951
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Namemethyl 4-hydroxy-5-nitropentanoate
SMILESCOC(=O)CCC(O)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO5/c1-12-6(9)3-2-5(8)4-7(10)11/h5,8H,2-4H2,1H3
InChIKeyNMEORVYDCOTDFO-UHFFFAOYSA-N
XLogP-0.42
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-0.42
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 4-hydroxy-6-nitrooctanoate
CID 12028012
methyl 4-nitroheptanoate
CID 11957850
methyl (4R)-4-hydroxy-5-(methylamino)pentanoate
CID 129125188
methyl 4,8-dihydroxyoctanoate
CID 174750860
methyl 3-fluoro-4-nitrobutanoate
CID 145275611
methyl 4-hydroxyoctadecanoate
CID 559005
dimethyl 4-methylheptanedioate
CID 521222
methyl (5S)-5-hydroxy-4-nitroheptadecanoate
CID 134943206
methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
CID 46861952
methyl (2S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-6-nitrohexanoate
CID 11373137
(2R)-1-nitrononan-2-ol
CID 24866074
1-nitropentadecan-2-ol
CID 71389905

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-nitropentanoate?
The IUPAC name of methyl 4-hydroxy-5-nitropentanoate (CID 75032951) is methyl 4-hydroxy-5-nitropentanoate.
What is the SMILES notation for methyl 4-hydroxy-5-nitropentanoate?
The canonical SMILES for methyl 4-hydroxy-5-nitropentanoate is COC(=O)CCC(O)C[N+](=O)[O-].
What is the InChIKey of methyl 4-hydroxy-5-nitropentanoate?
The InChIKey is NMEORVYDCOTDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5/c1-12-6(9)3-2-5(8)4-7(10)11/h5,8H,2-4H2,1H3.
What are the key properties of methyl 4-hydroxy-5-nitropentanoate?
methyl 4-hydroxy-5-nitropentanoate has a molecular weight of 177.16 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-nitropentanoate is sourced from PubChem (CID 75032951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).