1-isocyanato-2-methoxy-4-methylpentane

C8H15NO2 — CID 105430687

IUPAC1-isocyanato-2-methoxy-4-methylpentane
SMILESCOC(CN=C=O)CC(C)C
InChIInChI=1S/C8H15NO2/c1-7(2)4-8(11-3)5-9-6-10/h7-8H,4-5H2,1-3H3
InChIKeyIHBBZJCWVJPWBA-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.38
Rot. Bonds5

About 1-isocyanato-2-methoxy-4-methylpentane

1-isocyanato-2-methoxy-4-methylpentane (PubChem CID 105430687) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-isocyanato-2-methoxy-4-methylpentane.

Molecular Properties

Compound Name1-isocyanato-2-methoxy-4-methylpentane
PubChem CID105430687
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-isocyanato-2-methoxy-4-methylpentane
SMILESCOC(CN=C=O)CC(C)C
InChIInChI=1S/C8H15NO2/c1-7(2)4-8(11-3)5-9-6-10/h7-8H,4-5H2,1-3H3
InChIKeyIHBBZJCWVJPWBA-UHFFFAOYSA-N
XLogP1.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-methoxy-4-methylpentane?
The IUPAC name of 1-isocyanato-2-methoxy-4-methylpentane (CID 105430687) is 1-isocyanato-2-methoxy-4-methylpentane.
What is the SMILES notation for 1-isocyanato-2-methoxy-4-methylpentane?
The canonical SMILES for 1-isocyanato-2-methoxy-4-methylpentane is COC(CN=C=O)CC(C)C.
What is the InChIKey of 1-isocyanato-2-methoxy-4-methylpentane?
The InChIKey is IHBBZJCWVJPWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(2)4-8(11-3)5-9-6-10/h7-8H,4-5H2,1-3H3.
What are the key properties of 1-isocyanato-2-methoxy-4-methylpentane?
1-isocyanato-2-methoxy-4-methylpentane has a molecular weight of 157.21 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methoxy-4-methylpentane is sourced from PubChem (CID 105430687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).