3-methyl-4-nitrosobutanoic acid

C5H9NO3 — CID 57071585

IUPAC3-methyl-4-nitrosobutanoic acid
SMILESCC(CN=O)CC(=O)O
InChIInChI=1S/C5H9NO3/c1-4(3-6-9)2-5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyCBLVAVWGOLQWGI-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.86
Rot. Bonds4

About 3-methyl-4-nitrosobutanoic acid

3-methyl-4-nitrosobutanoic acid (PubChem CID 57071585) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 3-methyl-4-nitrosobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-nitrosobutanoic acid
PubChem CID57071585
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name3-methyl-4-nitrosobutanoic acid
SMILESCC(CN=O)CC(=O)O
InChIInChI=1S/C5H9NO3/c1-4(3-6-9)2-5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyCBLVAVWGOLQWGI-UHFFFAOYSA-N
XLogP0.86
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-4-nitrobutyric acid
CID 10351834
4-Nitrosobutanoic acid
CID 53919745
2-Methyl-4-nitrobutanoic acid
CID 22715208
(R)-2-methyl-4-nitrobutanoic acid
CID 46863896
4-Isocyano-2-methylbutanoic acid
CID 87410298
(3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane
CID 144974472
2,3-Dimethyl-4-nitrobutanoic acid
CID 150021625
2-(Nitrosomethyl)butanoic acid
CID 169607516
(3R)-3-methyl-4-nitrobutanoic acid
CID 55301408
(2S)-2-Methyl-4-nitrobutanoic acid
CID 95180479
(3S)-3-methyl-4-nitrobutanoic acid
CID 144974473

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitrosobutanoic acid?
The IUPAC name of 3-methyl-4-nitrosobutanoic acid (CID 57071585) is 3-methyl-4-nitrosobutanoic acid.
What is the SMILES notation for 3-methyl-4-nitrosobutanoic acid?
The canonical SMILES for 3-methyl-4-nitrosobutanoic acid is CC(CN=O)CC(=O)O.
What is the InChIKey of 3-methyl-4-nitrosobutanoic acid?
The InChIKey is CBLVAVWGOLQWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(3-6-9)2-5(7)8/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 3-methyl-4-nitrosobutanoic acid?
3-methyl-4-nitrosobutanoic acid has a molecular weight of 131.13 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitrosobutanoic acid is sourced from PubChem (CID 57071585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).