1-isocyanopropan-2-ol

C4H7NO — CID 12975165

IUPAC1-isocyanopropan-2-ol
SMILES[C-]#[N+]CC(C)O
InChIInChI=1S/C4H7NO/c1-4(6)3-5-2/h4,6H,3H2,1H3
InChIKeyLWHNTJSWDLPFRI-UHFFFAOYSA-N
MW85.11 g/mol
LogP0.29
Rot. Bonds1

About 1-isocyanopropan-2-ol

1-isocyanopropan-2-ol (PubChem CID 12975165) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is 1-isocyanopropan-2-ol.

Molecular Properties

Compound Name1-isocyanopropan-2-ol
PubChem CID12975165
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Name1-isocyanopropan-2-ol
SMILES[C-]#[N+]CC(C)O
InChIInChI=1S/C4H7NO/c1-4(6)3-5-2/h4,6H,3H2,1H3
InChIKeyLWHNTJSWDLPFRI-UHFFFAOYSA-N
XLogP0.29
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.11
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanopropan-2-ol?
The IUPAC name of 1-isocyanopropan-2-ol (CID 12975165) is 1-isocyanopropan-2-ol.
What is the SMILES notation for 1-isocyanopropan-2-ol?
The canonical SMILES for 1-isocyanopropan-2-ol is [C-]#[N+]CC(C)O.
What is the InChIKey of 1-isocyanopropan-2-ol?
The InChIKey is LWHNTJSWDLPFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO/c1-4(6)3-5-2/h4,6H,3H2,1H3.
What are the key properties of 1-isocyanopropan-2-ol?
1-isocyanopropan-2-ol has a molecular weight of 85.11 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanopropan-2-ol is sourced from PubChem (CID 12975165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).