1-isocyanatobutan-2-ol

C5H9NO2 — CID 20685313

IUPAC1-isocyanatobutan-2-ol
SMILESCCC(O)CN=C=O
InChIInChI=1S/C5H9NO2/c1-2-5(8)3-6-4-7/h5,8H,2-3H2,1H3
InChIKeyQFBVXZSYFCARLL-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.09
Rot. Bonds3

About 1-isocyanatobutan-2-ol

1-isocyanatobutan-2-ol (PubChem CID 20685313) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 1-isocyanatobutan-2-ol.

Molecular Properties

Compound Name1-isocyanatobutan-2-ol
PubChem CID20685313
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name1-isocyanatobutan-2-ol
SMILESCCC(O)CN=C=O
InChIInChI=1S/C5H9NO2/c1-2-5(8)3-6-4-7/h5,8H,2-3H2,1H3
InChIKeyQFBVXZSYFCARLL-UHFFFAOYSA-N
XLogP0.09
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.09
H-Bond Donors ≤ 51
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

pentan-3-ol
CID 11428
pentan-3-ol;dihydrochloride
CID 141116397
2-fluoro-1-isocyanato-3-methylbutane
CID 84762307
1-isocyanato-2-(isocyanatomethyl)pentane
CID 89070001
1,3-diisocyanato-2-methylpentane
CID 89195944
N-methylmethanamine;pentan-3-ol
CID 143532118
2-fluoro-1-isocyanato-4-methylpentane
CID 84762891
2-chloro-1-isocyanato-3-methylbutane
CID 57195138
butan-2-one;pentan-3-ol
CID 159181592
1-isocyanato-2-(isocyanatomethyl)heptane
CID 159176194
3,4-difluoro-1-isocyanatohexane
CID 151804401
3-ethyl-1,5-diisocyanatopentane
CID 18990756

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatobutan-2-ol?
The IUPAC name of 1-isocyanatobutan-2-ol (CID 20685313) is 1-isocyanatobutan-2-ol.
What is the SMILES notation for 1-isocyanatobutan-2-ol?
The canonical SMILES for 1-isocyanatobutan-2-ol is CCC(O)CN=C=O.
What is the InChIKey of 1-isocyanatobutan-2-ol?
The InChIKey is QFBVXZSYFCARLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-2-5(8)3-6-4-7/h5,8H,2-3H2,1H3.
What are the key properties of 1-isocyanatobutan-2-ol?
1-isocyanatobutan-2-ol has a molecular weight of 115.13 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatobutan-2-ol is sourced from PubChem (CID 20685313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).