2-isocyanatopentane

C6H11NO — CID 19022275

IUPAC2-isocyanatopentane
SMILESCCCC(C)N=C=O
InChIInChI=1S/C6H11NO/c1-3-4-6(2)7-5-8/h6H,3-4H2,1-2H3
InChIKeyHOSRHDUJWMTWRD-UHFFFAOYSA-N
MW113.16 g/mol
LogP1.51
Rot. Bonds3

About 2-isocyanatopentane

2-isocyanatopentane (PubChem CID 19022275) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 2-isocyanatopentane.

Molecular Properties

Compound Name2-isocyanatopentane
PubChem CID19022275
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name2-isocyanatopentane
SMILESCCCC(C)N=C=O
InChIInChI=1S/C6H11NO/c1-3-4-6(2)7-5-8/h6H,3-4H2,1-2H3
InChIKeyHOSRHDUJWMTWRD-UHFFFAOYSA-N
XLogP1.51
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.51
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-isocyanatopentane?
The IUPAC name of 2-isocyanatopentane (CID 19022275) is 2-isocyanatopentane.
What is the SMILES notation for 2-isocyanatopentane?
The canonical SMILES for 2-isocyanatopentane is CCCC(C)N=C=O.
What is the InChIKey of 2-isocyanatopentane?
The InChIKey is HOSRHDUJWMTWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-3-4-6(2)7-5-8/h6H,3-4H2,1-2H3.
What are the key properties of 2-isocyanatopentane?
2-isocyanatopentane has a molecular weight of 113.16 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatopentane is sourced from PubChem (CID 19022275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).