2-methyl-3-nitrobutan-1-ol

C5H11NO3 — CID 22000514

IUPAC2-methyl-3-nitrobutan-1-ol
SMILESCC(CO)C(C)[N+](=O)[O-]
InChIInChI=1S/C5H11NO3/c1-4(3-7)5(2)6(8)9/h4-5,7H,3H2,1-2H3
InChIKeyNRAHZWWOUFWJGR-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.28
Rot. Bonds3

About 2-methyl-3-nitrobutan-1-ol

2-methyl-3-nitrobutan-1-ol (PubChem CID 22000514) has the molecular formula C5H11NO3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 2-methyl-3-nitrobutan-1-ol.

Molecular Properties

Compound Name2-methyl-3-nitrobutan-1-ol
PubChem CID22000514
Molecular FormulaC5H11NO3
Molecular Weight133.15 g/mol
Exact Mass133.07
IUPAC Name2-methyl-3-nitrobutan-1-ol
SMILESCC(CO)C(C)[N+](=O)[O-]
InChIInChI=1S/C5H11NO3/c1-4(3-7)5(2)6(8)9/h4-5,7H,3H2,1-2H3
InChIKeyNRAHZWWOUFWJGR-UHFFFAOYSA-N
XLogP0.28
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitrobutan-1-ol?
The IUPAC name of 2-methyl-3-nitrobutan-1-ol (CID 22000514) is 2-methyl-3-nitrobutan-1-ol.
What is the SMILES notation for 2-methyl-3-nitrobutan-1-ol?
The canonical SMILES for 2-methyl-3-nitrobutan-1-ol is CC(CO)C(C)[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitrobutan-1-ol?
The InChIKey is NRAHZWWOUFWJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3/c1-4(3-7)5(2)6(8)9/h4-5,7H,3H2,1-2H3.
What are the key properties of 2-methyl-3-nitrobutan-1-ol?
2-methyl-3-nitrobutan-1-ol has a molecular weight of 133.15 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitrobutan-1-ol is sourced from PubChem (CID 22000514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).