(3-hydroxy-3-nitropropyl) 3-oxobutanoate

C7H11NO6 — CID 57166904

IUPAC(3-hydroxy-3-nitropropyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC(O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO6/c1-5(9)4-7(11)14-3-2-6(10)8(12)13/h6,10H,2-4H2,1H3
InChIKeyVAWFIOWPZOBMRL-UHFFFAOYSA-N
MW205.17 g/mol
LogP-0.51
Rot. Bonds6

About (3-hydroxy-3-nitropropyl) 3-oxobutanoate

(3-hydroxy-3-nitropropyl) 3-oxobutanoate (PubChem CID 57166904) has the molecular formula C7H11NO6 and a molecular weight of 205.17 g/mol. Its IUPAC name is (3-hydroxy-3-nitropropyl) 3-oxobutanoate.

Molecular Properties

Compound Name(3-hydroxy-3-nitropropyl) 3-oxobutanoate
PubChem CID57166904
Molecular FormulaC7H11NO6
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Name(3-hydroxy-3-nitropropyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCC(O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO6/c1-5(9)4-7(11)14-3-2-6(10)8(12)13/h6,10H,2-4H2,1H3
InChIKeyVAWFIOWPZOBMRL-UHFFFAOYSA-N
XLogP-0.51
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-3-nitropropyl) hexanoate
CID 90072024
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate
CID 175203959
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate
CID 123747278
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251
2-pentan-2-yloxyethyl 3-oxobutanoate
CID 59193436
3-chloropropyl 3-oxobutanoate
CID 10511540
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium
CID 162501246
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-nitropropyl) 3-oxobutanoate?
The IUPAC name of (3-hydroxy-3-nitropropyl) 3-oxobutanoate (CID 57166904) is (3-hydroxy-3-nitropropyl) 3-oxobutanoate.
What is the SMILES notation for (3-hydroxy-3-nitropropyl) 3-oxobutanoate?
The canonical SMILES for (3-hydroxy-3-nitropropyl) 3-oxobutanoate is CC(=O)CC(=O)OCCC(O)[N+](=O)[O-].
What is the InChIKey of (3-hydroxy-3-nitropropyl) 3-oxobutanoate?
The InChIKey is VAWFIOWPZOBMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO6/c1-5(9)4-7(11)14-3-2-6(10)8(12)13/h6,10H,2-4H2,1H3.
What are the key properties of (3-hydroxy-3-nitropropyl) 3-oxobutanoate?
(3-hydroxy-3-nitropropyl) 3-oxobutanoate has a molecular weight of 205.17 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-nitropropyl) 3-oxobutanoate is sourced from PubChem (CID 57166904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).