(1-isocyanato-2-methoxypropan-2-yl)cyclopropane

C8H13NO2 — CID 105430324

IUPAC(1-isocyanato-2-methoxypropan-2-yl)cyclopropane
SMILESCOC(C)(CN=C=O)C1CC1
InChIInChI=1S/C8H13NO2/c1-8(11-2,5-9-6-10)7-3-4-7/h7H,3-5H2,1-2H3
InChIKeyBHJFWRPPBBRTOO-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.14
Rot. Bonds4

About (1-isocyanato-2-methoxypropan-2-yl)cyclopropane

(1-isocyanato-2-methoxypropan-2-yl)cyclopropane (PubChem CID 105430324) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (1-isocyanato-2-methoxypropan-2-yl)cyclopropane.

Molecular Properties

Compound Name(1-isocyanato-2-methoxypropan-2-yl)cyclopropane
PubChem CID105430324
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(1-isocyanato-2-methoxypropan-2-yl)cyclopropane
SMILESCOC(C)(CN=C=O)C1CC1
InChIInChI=1S/C8H13NO2/c1-8(11-2,5-9-6-10)7-3-4-7/h7H,3-5H2,1-2H3
InChIKeyBHJFWRPPBBRTOO-UHFFFAOYSA-N
XLogP1.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.14
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'}

Analyze (1-isocyanato-2-methoxypropan-2-yl)cyclopropane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-isocyanato-2-methoxypropan-2-yl)cyclopropane?
The IUPAC name of (1-isocyanato-2-methoxypropan-2-yl)cyclopropane (CID 105430324) is (1-isocyanato-2-methoxypropan-2-yl)cyclopropane.
What is the SMILES notation for (1-isocyanato-2-methoxypropan-2-yl)cyclopropane?
The canonical SMILES for (1-isocyanato-2-methoxypropan-2-yl)cyclopropane is COC(C)(CN=C=O)C1CC1.
What is the InChIKey of (1-isocyanato-2-methoxypropan-2-yl)cyclopropane?
The InChIKey is BHJFWRPPBBRTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-8(11-2,5-9-6-10)7-3-4-7/h7H,3-5H2,1-2H3.
What are the key properties of (1-isocyanato-2-methoxypropan-2-yl)cyclopropane?
(1-isocyanato-2-methoxypropan-2-yl)cyclopropane has a molecular weight of 155.20 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isocyanato-2-methoxypropan-2-yl)cyclopropane is sourced from PubChem (CID 105430324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).