N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine

C9H16N2O — CID 89362780

IUPACN-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine
SMILESC=NC(CN=C=O)CC(C)(C)C
InChIInChI=1S/C9H16N2O/c1-9(2,3)5-8(10-4)6-11-7-12/h8H,4-6H2,1-3H3
InChIKeyFXVBCUVYPWZIAH-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds4

About N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine

N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine (PubChem CID 89362780) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine.

Molecular Properties

Compound NameN-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine
PubChem CID89362780
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC NameN-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine
SMILESC=NC(CN=C=O)CC(C)(C)C
InChIInChI=1S/C9H16N2O/c1-9(2,3)5-8(10-4)6-11-7-12/h8H,4-6H2,1-3H3
InChIKeyFXVBCUVYPWZIAH-UHFFFAOYSA-N
XLogP1.83
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.83
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 N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine?
The IUPAC name of N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine (CID 89362780) is N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine.
What is the SMILES notation for N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine?
The canonical SMILES for N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine is C=NC(CN=C=O)CC(C)(C)C.
What is the InChIKey of N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine?
The InChIKey is FXVBCUVYPWZIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2,3)5-8(10-4)6-11-7-12/h8H,4-6H2,1-3H3.
What are the key properties of N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine?
N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine has a molecular weight of 168.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-isocyanato-4,4-dimethylpentan-2-yl)methanimine is sourced from PubChem (CID 89362780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).