1-isocyanato-2-methoxy-2,4-dimethylpentane

C9H17NO2 — CID 105434797

IUPAC1-isocyanato-2-methoxy-2,4-dimethylpentane
SMILESCOC(C)(CN=C=O)CC(C)C
InChIInChI=1S/C9H17NO2/c1-8(2)5-9(3,12-4)6-10-7-11/h8H,5-6H2,1-4H3
InChIKeyOEDJWUVPZRJCDT-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.77
Rot. Bonds5

About 1-isocyanato-2-methoxy-2,4-dimethylpentane

1-isocyanato-2-methoxy-2,4-dimethylpentane (PubChem CID 105434797) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-isocyanato-2-methoxy-2,4-dimethylpentane.

Molecular Properties

Compound Name1-isocyanato-2-methoxy-2,4-dimethylpentane
PubChem CID105434797
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-isocyanato-2-methoxy-2,4-dimethylpentane
SMILESCOC(C)(CN=C=O)CC(C)C
InChIInChI=1S/C9H17NO2/c1-8(2)5-9(3,12-4)6-10-7-11/h8H,5-6H2,1-4H3
InChIKeyOEDJWUVPZRJCDT-UHFFFAOYSA-N
XLogP1.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.77
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-4-methylpentane
CID 105430687
3-(Isocyanatomethyl)-3-methoxypentane
CID 150301305
1-Isocyanato-4-methyl-2-pentoxypentane
CID 174693213
1-(Isocyanatomethyl)-1-methoxycyclobutane
CID 105428230
(1-Isocyanato-2-methoxypropan-2-yl)cyclopropane
CID 105430324
1-Isocyanato-2-methoxy-2,3-dimethylbutane
CID 105430685
1-Isocyanato-2-methoxy-2-methylpentane
CID 105430688
1-Isocyanato-4-methoxy-4-methylpentane
CID 165668219

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-methoxy-2,4-dimethylpentane?
The IUPAC name of 1-isocyanato-2-methoxy-2,4-dimethylpentane (CID 105434797) is 1-isocyanato-2-methoxy-2,4-dimethylpentane.
What is the SMILES notation for 1-isocyanato-2-methoxy-2,4-dimethylpentane?
The canonical SMILES for 1-isocyanato-2-methoxy-2,4-dimethylpentane is COC(C)(CN=C=O)CC(C)C.
What is the InChIKey of 1-isocyanato-2-methoxy-2,4-dimethylpentane?
The InChIKey is OEDJWUVPZRJCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2)5-9(3,12-4)6-10-7-11/h8H,5-6H2,1-4H3.
What are the key properties of 1-isocyanato-2-methoxy-2,4-dimethylpentane?
1-isocyanato-2-methoxy-2,4-dimethylpentane has a molecular weight of 171.24 g/mol, XLogP of 1.77, 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-2,4-dimethylpentane is sourced from PubChem (CID 105434797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).