3-(isocyanatomethyl)-3-methoxypentane

C8H15NO2 — CID 150301305

IUPAC3-(isocyanatomethyl)-3-methoxypentane
SMILESCCC(CC)(CN=C=O)OC
InChIInChI=1S/C8H15NO2/c1-4-8(5-2,11-3)6-9-7-10/h4-6H2,1-3H3
InChIKeyGJQYKFNJXNUMAH-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.53
Rot. Bonds5

About 3-(isocyanatomethyl)-3-methoxypentane

3-(isocyanatomethyl)-3-methoxypentane (PubChem CID 150301305) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-(isocyanatomethyl)-3-methoxypentane.

Molecular Properties

Compound Name3-(isocyanatomethyl)-3-methoxypentane
PubChem CID150301305
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-(isocyanatomethyl)-3-methoxypentane
SMILESCCC(CC)(CN=C=O)OC
InChIInChI=1S/C8H15NO2/c1-4-8(5-2,11-3)6-9-7-10/h4-6H2,1-3H3
InChIKeyGJQYKFNJXNUMAH-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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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Related Compounds

1-Isocyanato-2-methoxy-2-methylpropane
CID 15410314
1-Isocyanato-2-methoxy-2-methylbutane
CID 105428463
1-Isocyanato-2-methoxy-2,3-dimethylbutane
CID 105430685
1-Isocyanato-2-methoxy-2-methylpentane
CID 105430688
1-Isocyanato-2-methoxy-2,4-dimethylpentane
CID 105434797

Frequently Asked Questions

What is the IUPAC name of 3-(isocyanatomethyl)-3-methoxypentane?
The IUPAC name of 3-(isocyanatomethyl)-3-methoxypentane (CID 150301305) is 3-(isocyanatomethyl)-3-methoxypentane.
What is the SMILES notation for 3-(isocyanatomethyl)-3-methoxypentane?
The canonical SMILES for 3-(isocyanatomethyl)-3-methoxypentane is CCC(CC)(CN=C=O)OC.
What is the InChIKey of 3-(isocyanatomethyl)-3-methoxypentane?
The InChIKey is GJQYKFNJXNUMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-8(5-2,11-3)6-9-7-10/h4-6H2,1-3H3.
What are the key properties of 3-(isocyanatomethyl)-3-methoxypentane?
3-(isocyanatomethyl)-3-methoxypentane has a molecular weight of 157.21 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanatomethyl)-3-methoxypentane is sourced from PubChem (CID 150301305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).