methyl 3-acetyloxy-2-nitrobutanoate

C7H11NO6 — CID 12572510

IUPACmethyl 3-acetyloxy-2-nitrobutanoate
SMILESCOC(=O)C(C(C)OC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO6/c1-4(14-5(2)9)6(8(11)12)7(10)13-3/h4,6H,1-3H3
InChIKeyFTRKEZZQHQHUAR-UHFFFAOYSA-N
MW205.17 g/mol
LogP-0.24
Rot. Bonds4

About methyl 3-acetyloxy-2-nitrobutanoate

methyl 3-acetyloxy-2-nitrobutanoate (PubChem CID 12572510) has the molecular formula C7H11NO6 and a molecular weight of 205.17 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-nitrobutanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-nitrobutanoate
PubChem CID12572510
Molecular FormulaC7H11NO6
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Namemethyl 3-acetyloxy-2-nitrobutanoate
SMILESCOC(=O)C(C(C)OC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO6/c1-4(14-5(2)9)6(8(11)12)7(10)13-3/h4,6H,1-3H3
InChIKeyFTRKEZZQHQHUAR-UHFFFAOYSA-N
XLogP-0.24
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
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

methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate
CID 10241996
methyl (2S)-2-nitro-3-oxobutanoate
CID 99640380
3-fluorobutan-2-yl acetate
CID 15210783
isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate
CID 88642977
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
methyl (2R,5S)-2-methyl-5-nitrohexanoate
CID 94036642
[3-(ethoxycarbonylamino)-4-oxopentan-2-yl] acetate
CID 144550475
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
methyl 3-(3-bromophenyl)-2-nitrobutanoate
CID 18383999
(1S)-2-methoxy-1-nitro-2-oxoethanesulfonic acid
CID 7298987
1-nitroprop-2-enyl acetate
CID 54465399

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-nitrobutanoate?
The IUPAC name of methyl 3-acetyloxy-2-nitrobutanoate (CID 12572510) is methyl 3-acetyloxy-2-nitrobutanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-nitrobutanoate?
The canonical SMILES for methyl 3-acetyloxy-2-nitrobutanoate is COC(=O)C(C(C)OC(C)=O)[N+](=O)[O-].
What is the InChIKey of methyl 3-acetyloxy-2-nitrobutanoate?
The InChIKey is FTRKEZZQHQHUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO6/c1-4(14-5(2)9)6(8(11)12)7(10)13-3/h4,6H,1-3H3.
What are the key properties of methyl 3-acetyloxy-2-nitrobutanoate?
methyl 3-acetyloxy-2-nitrobutanoate has a molecular weight of 205.17 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-nitrobutanoate is sourced from PubChem (CID 12572510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).