2-isocyano-2-propan-2-yloxypropane

C7H13NO — CID 22735052

IUPAC2-isocyano-2-propan-2-yloxypropane
SMILES[C-]#[N+]C(C)(C)OC(C)C
InChIInChI=1S/C7H13NO/c1-6(2)9-7(3,4)8-5/h6H,1-4H3
InChIKeyPWIPXJLBBLUGKJ-UHFFFAOYSA-N
MW127.19 g/mol
LogP2.07
Rot. Bonds2

About 2-isocyano-2-propan-2-yloxypropane

2-isocyano-2-propan-2-yloxypropane (PubChem CID 22735052) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-isocyano-2-propan-2-yloxypropane.

Molecular Properties

Compound Name2-isocyano-2-propan-2-yloxypropane
PubChem CID22735052
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-isocyano-2-propan-2-yloxypropane
SMILES[C-]#[N+]C(C)(C)OC(C)C
InChIInChI=1S/C7H13NO/c1-6(2)9-7(3,4)8-5/h6H,1-4H3
InChIKeyPWIPXJLBBLUGKJ-UHFFFAOYSA-N
XLogP2.07
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-isocyano-2-propan-2-yloxypropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-isocyano-2,3-dimethylbutane
CID 58366654
1-propan-2-yloxyethane-1,1-diamine
CID 163518548
2-methyl-2-propan-2-yloxypropane;propan-2-ol
CID 88729747
1,1,1-trichloro-2-methyl-2-propan-2-yloxypropane
CID 20782608
2,2,2-tri(propan-2-yloxy)acetonitrile
CID 13161379
2-(trichloromethoxy)propane
CID 87418636
hexakis(2-isocyano-2-methylpropane);technetium
CID 53463008
4-isocyano-2,4,6-trimethylheptane
CID 58269947
silver;bis(2-isocyano-2-methylpropane);perchlorate
CID 71334274
N-methyl-2-(2-methyl-2-propan-2-yloxypropoxy)propan-2-amine
CID 135127192
1,1-difluoro-2,2,3-trimethyl-1-propan-2-yloxybutane
CID 131993511
methane;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;2-propan-2-yloxypropane
CID 174359960

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-propan-2-yloxypropane?
The IUPAC name of 2-isocyano-2-propan-2-yloxypropane (CID 22735052) is 2-isocyano-2-propan-2-yloxypropane.
What is the SMILES notation for 2-isocyano-2-propan-2-yloxypropane?
The canonical SMILES for 2-isocyano-2-propan-2-yloxypropane is [C-]#[N+]C(C)(C)OC(C)C.
What is the InChIKey of 2-isocyano-2-propan-2-yloxypropane?
The InChIKey is PWIPXJLBBLUGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(2)9-7(3,4)8-5/h6H,1-4H3.
What are the key properties of 2-isocyano-2-propan-2-yloxypropane?
2-isocyano-2-propan-2-yloxypropane has a molecular weight of 127.19 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-propan-2-yloxypropane is sourced from PubChem (CID 22735052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).