isocyanic acid;propan-1-ol

C4H9NO2 — CID 172714127

IUPACisocyanic acid;propan-1-ol
SMILESCCCO.N=C=O
InChIInChI=1S/C3H8O.CHNO/c1-2-3-4;2-1-3/h4H,2-3H2,1H3;2H
InChIKeyFQCYCGAIBWBWEE-UHFFFAOYSA-N
MW103.12 g/mol
LogP0.29
Rot. Bonds1

About isocyanic acid;propan-1-ol

isocyanic acid;propan-1-ol (PubChem CID 172714127) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is isocyanic acid;propan-1-ol.

Molecular Properties

Compound Nameisocyanic acid;propan-1-ol
PubChem CID172714127
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Nameisocyanic acid;propan-1-ol
SMILESCCCO.N=C=O
InChIInChI=1S/C3H8O.CHNO/c1-2-3-4;2-1-3/h4H,2-3H2,1H3;2H
InChIKeyFQCYCGAIBWBWEE-UHFFFAOYSA-N
XLogP0.29
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

isocyanic acid;propan-1-ol
CID 87862786
ethanol;isocyanic acid;silane
CID 173153044
butane;ethane;isocyanic acid
CID 175178457
butane-1,4-diol;isocyanic acid;1-propoxypropane
CID 174836225
isocyanic acid;methane;propane
CID 174983987
ethane;tris(propan-1-ol);zirconium
CID 139825358
ethane;tris(propan-1-ol);titanium
CID 139825357
heptane;isocyanic acid
CID 87075966
icosane;isocyanic acid
CID 87494642
hexadecane;isocyanic acid
CID 159966047
isocyanic acid;octane-1,8-diol
CID 172819685
isocyanic acid;propylsilane
CID 172805937

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;propan-1-ol?
The IUPAC name of isocyanic acid;propan-1-ol (CID 172714127) is isocyanic acid;propan-1-ol.
What is the SMILES notation for isocyanic acid;propan-1-ol?
The canonical SMILES for isocyanic acid;propan-1-ol is CCCO.N=C=O.
What is the InChIKey of isocyanic acid;propan-1-ol?
The InChIKey is FQCYCGAIBWBWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O.CHNO/c1-2-3-4;2-1-3/h4H,2-3H2,1H3;2H.
What are the key properties of isocyanic acid;propan-1-ol?
isocyanic acid;propan-1-ol has a molecular weight of 103.12 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;propan-1-ol is sourced from PubChem (CID 172714127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).