2-isocyanatobutane

C5H9NO — CID 550850

IUPAC2-isocyanatobutane
SMILESCCC(C)N=C=O
InChIInChI=1S/C5H9NO/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
InChIKeyDUUSMHZSZWMNCB-UHFFFAOYSA-N
MW99.13 g/mol
LogP1.12
Rot. Bonds2

About 2-isocyanatobutane

2-isocyanatobutane (PubChem CID 550850) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 2-isocyanatobutane.

Molecular Properties

Compound Name2-isocyanatobutane
PubChem CID550850
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name2-isocyanatobutane
SMILESCCC(C)N=C=O
InChIInChI=1S/C5H9NO/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
InChIKeyDUUSMHZSZWMNCB-UHFFFAOYSA-N
XLogP1.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanatobutane?
The IUPAC name of 2-isocyanatobutane (CID 550850) is 2-isocyanatobutane.
What is the SMILES notation for 2-isocyanatobutane?
The canonical SMILES for 2-isocyanatobutane is CCC(C)N=C=O.
What is the InChIKey of 2-isocyanatobutane?
The InChIKey is DUUSMHZSZWMNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-3-5(2)6-4-7/h5H,3H2,1-2H3.
What are the key properties of 2-isocyanatobutane?
2-isocyanatobutane has a molecular weight of 99.13 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatobutane is sourced from PubChem (CID 550850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).