2-methyl-3-nitrobutane

C5H11NO2 — CID 13185641

IUPAC2-methyl-3-nitrobutane
SMILESCC(C)C(C)[N+](=O)[O-]
InChIInChI=1S/C5H11NO2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3
InChIKeyUITFXFXYGOKSEL-UHFFFAOYSA-N
MW117.15 g/mol
LogP1.31
Rot. Bonds2

About 2-methyl-3-nitrobutane

2-methyl-3-nitrobutane (PubChem CID 13185641) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 2-methyl-3-nitrobutane.

Molecular Properties

Compound Name2-methyl-3-nitrobutane
PubChem CID13185641
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name2-methyl-3-nitrobutane
SMILESCC(C)C(C)[N+](=O)[O-]
InChIInChI=1S/C5H11NO2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3
InChIKeyUITFXFXYGOKSEL-UHFFFAOYSA-N
XLogP1.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3S)-2-fluoro-3-nitrobutane
CID 126762385
(2R)-3-nitrobutan-2-ol
CID 57132293
2-methyl-1-nitropropane-1-thiol
CID 139794699
1-nitroethylphosphane
CID 89147319
potassium 1-nitroethanolate
CID 101085217
(2S,3S)-2-methoxy-3-nitrobutane
CID 102061131
copper 1-nitroethanol
CID 87244389
azane;1-nitroethanol
CID 88789428
N,N-diethyl-1-nitroethanamine
CID 22278012
diazanium;2-methylpropan-1-olate;nitrate
CID 141168982
(4S)-3-methyl-4-nitropentanal
CID 101090207
2-hydroxy-3-nitrobutanoic acid
CID 55299089

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitrobutane?
The IUPAC name of 2-methyl-3-nitrobutane (CID 13185641) is 2-methyl-3-nitrobutane.
What is the SMILES notation for 2-methyl-3-nitrobutane?
The canonical SMILES for 2-methyl-3-nitrobutane is CC(C)C(C)[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitrobutane?
The InChIKey is UITFXFXYGOKSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3.
What are the key properties of 2-methyl-3-nitrobutane?
2-methyl-3-nitrobutane has a molecular weight of 117.15 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitrobutane is sourced from PubChem (CID 13185641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).