methane;2-nitrooxybutanoic acid

C5H11NO5 — CID 173056358

IUPACmethane;2-nitrooxybutanoic acid
SMILESC.CCC(O[N+](=O)[O-])C(=O)O
InChIInChI=1S/C4H7NO5.CH4/c1-2-3(4(6)7)10-5(8)9;/h3H,2H2,1H3,(H,6,7);1H4
InChIKeyYSTKVIDTXWRHOC-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.69
Rot. Bonds4

About methane;2-nitrooxybutanoic acid

methane;2-nitrooxybutanoic acid (PubChem CID 173056358) has the molecular formula C5H11NO5 and a molecular weight of 165.15 g/mol. Its IUPAC name is methane;2-nitrooxybutanoic acid.

Molecular Properties

Compound Namemethane;2-nitrooxybutanoic acid
PubChem CID173056358
Molecular FormulaC5H11NO5
Molecular Weight165.15 g/mol
Exact Mass165.06
IUPAC Namemethane;2-nitrooxybutanoic acid
SMILESC.CCC(O[N+](=O)[O-])C(=O)O
InChIInChI=1S/C4H7NO5.CH4/c1-2-3(4(6)7)10-5(8)9;/h3H,2H2,1H3,(H,6,7);1H4
InChIKeyYSTKVIDTXWRHOC-UHFFFAOYSA-N
XLogP0.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-nitrooxyhexanoic acid
CID 13130235
2-acetyloxybutanoic acid
CID 13327294
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
1-chloropropyl nitrate
CID 18927537
(2S)-3-methyl-2-nitrooxybutanoic acid
CID 59178206
2-trimethylsilyloxybutanoic acid
CID 88616813
5-nitrooxyheptanoic acid
CID 76703184
acetyloxymercury;mercury(1+);nitrate
CID 142629064
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
1-nitrobutan-2-yl nitrate
CID 18714867
methane;3-methoxypentan-2-one
CID 158529059
2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid
CID 116541760

Frequently Asked Questions

What is the IUPAC name of methane;2-nitrooxybutanoic acid?
The IUPAC name of methane;2-nitrooxybutanoic acid (CID 173056358) is methane;2-nitrooxybutanoic acid.
What is the SMILES notation for methane;2-nitrooxybutanoic acid?
The canonical SMILES for methane;2-nitrooxybutanoic acid is C.CCC(O[N+](=O)[O-])C(=O)O.
What is the InChIKey of methane;2-nitrooxybutanoic acid?
The InChIKey is YSTKVIDTXWRHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO5.CH4/c1-2-3(4(6)7)10-5(8)9;/h3H,2H2,1H3,(H,6,7);1H4.
What are the key properties of methane;2-nitrooxybutanoic acid?
methane;2-nitrooxybutanoic acid has a molecular weight of 165.15 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-nitrooxybutanoic acid is sourced from PubChem (CID 173056358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).