propyl 3-hydroxy-2-nitropentanoate

C8H15NO5 — CID 57314739

IUPACpropyl 3-hydroxy-2-nitropentanoate
SMILESCCCOC(=O)C(C(O)CC)[N+](=O)[O-]
InChIInChI=1S/C8H15NO5/c1-3-5-14-8(11)7(9(12)13)6(10)4-2/h6-7,10H,3-5H2,1-2H3
InChIKeyDIQGPBSRGNXTMS-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.36
Rot. Bonds6

About propyl 3-hydroxy-2-nitropentanoate

propyl 3-hydroxy-2-nitropentanoate (PubChem CID 57314739) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is propyl 3-hydroxy-2-nitropentanoate.

Molecular Properties

Compound Namepropyl 3-hydroxy-2-nitropentanoate
PubChem CID57314739
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Namepropyl 3-hydroxy-2-nitropentanoate
SMILESCCCOC(=O)C(C(O)CC)[N+](=O)[O-]
InChIInChI=1S/C8H15NO5/c1-3-5-14-8(11)7(9(12)13)6(10)4-2/h6-7,10H,3-5H2,1-2H3
InChIKeyDIQGPBSRGNXTMS-UHFFFAOYSA-N
XLogP0.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.36
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

propyl 2-chloro-3-hydroxypentanoate
CID 23372234
CID 175808043
CID 175808043
propyl (2S)-2-chloropropanoate
CID 40565872
propyl (2R)-2-methylbutanoate
CID 86306230
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
2-hydroxy-3-oxo-3-propoxypropanoic acid
CID 21477330
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
dipropyl (2R)-2-hydroxypentanedioate
CID 101034397
dipropyl 2-hydroxypentanedioate
CID 141161532
dipropyl 2,3-diiodobutanedioate
CID 87640369
propyl N-(dihydroxymethyl)carbamate
CID 174469306
pentyl 2-nitropropanoate
CID 91619014

Frequently Asked Questions

What is the IUPAC name of propyl 3-hydroxy-2-nitropentanoate?
The IUPAC name of propyl 3-hydroxy-2-nitropentanoate (CID 57314739) is propyl 3-hydroxy-2-nitropentanoate.
What is the SMILES notation for propyl 3-hydroxy-2-nitropentanoate?
The canonical SMILES for propyl 3-hydroxy-2-nitropentanoate is CCCOC(=O)C(C(O)CC)[N+](=O)[O-].
What is the InChIKey of propyl 3-hydroxy-2-nitropentanoate?
The InChIKey is DIQGPBSRGNXTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5/c1-3-5-14-8(11)7(9(12)13)6(10)4-2/h6-7,10H,3-5H2,1-2H3.
What are the key properties of propyl 3-hydroxy-2-nitropentanoate?
propyl 3-hydroxy-2-nitropentanoate has a molecular weight of 205.21 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-hydroxy-2-nitropentanoate is sourced from PubChem (CID 57314739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).