3-methyl-2-nitrobutane-1,3-diol

C5H11NO4 — CID 88804722

IUPAC3-methyl-2-nitrobutane-1,3-diol
SMILESCC(C)(O)C(CO)[N+](=O)[O-]
InChIInChI=1S/C5H11NO4/c1-5(2,8)4(3-7)6(9)10/h4,7-8H,3H2,1-2H3
InChIKeyVEAZESVBNCVZAY-UHFFFAOYSA-N
MW149.15 g/mol
LogP-0.61
Rot. Bonds3

About 3-methyl-2-nitrobutane-1,3-diol

3-methyl-2-nitrobutane-1,3-diol (PubChem CID 88804722) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is 3-methyl-2-nitrobutane-1,3-diol.

Molecular Properties

Compound Name3-methyl-2-nitrobutane-1,3-diol
PubChem CID88804722
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Name3-methyl-2-nitrobutane-1,3-diol
SMILESCC(C)(O)C(CO)[N+](=O)[O-]
InChIInChI=1S/C5H11NO4/c1-5(2,8)4(3-7)6(9)10/h4,7-8H,3H2,1-2H3
InChIKeyVEAZESVBNCVZAY-UHFFFAOYSA-N
XLogP-0.61
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
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-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
CID 22000470
2,2,3-trinitropentane
CID 154144394
2-nitropropane-1,1,2-triol
CID 174858439
propane-1,2-diol;yttrium(3+);trinitrate
CID 172735884
sodium;propane-1,2-diol;nitrate
CID 174898627
4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol
CID 88638581
2,4,5-trihydroxy-2-methylpentanoic acid
CID 87080116
1,2-dinitropropane-1,2,3-triol
CID 22563653
4-methyl-4-nitropentan-2-ol
CID 12028005
2-acetyl-4-methyl-4-nitropentanoic acid
CID 130366277
λ2-plumbane;1-nitropropane-1,2,3-triol
CID 174607017

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitrobutane-1,3-diol?
The IUPAC name of 3-methyl-2-nitrobutane-1,3-diol (CID 88804722) is 3-methyl-2-nitrobutane-1,3-diol.
What is the SMILES notation for 3-methyl-2-nitrobutane-1,3-diol?
The canonical SMILES for 3-methyl-2-nitrobutane-1,3-diol is CC(C)(O)C(CO)[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitrobutane-1,3-diol?
The InChIKey is VEAZESVBNCVZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4/c1-5(2,8)4(3-7)6(9)10/h4,7-8H,3H2,1-2H3.
What are the key properties of 3-methyl-2-nitrobutane-1,3-diol?
3-methyl-2-nitrobutane-1,3-diol has a molecular weight of 149.15 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitrobutane-1,3-diol is sourced from PubChem (CID 88804722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).