2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane

C9H12N2O2 — CID 12670803

IUPAC2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane
SMILESCC1(C)C(CN=C=O)CC1N=C=O
InChIInChI=1S/C9H12N2O2/c1-9(2)7(4-10-5-12)3-8(9)11-6-13/h7-8H,3-4H2,1-2H3
InChIKeyGITNWUQZQXZLRG-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.07
Rot. Bonds3

About 2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane

2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane (PubChem CID 12670803) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane.

Molecular Properties

Compound Name2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane
PubChem CID12670803
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane
SMILESCC1(C)C(CN=C=O)CC1N=C=O
InChIInChI=1S/C9H12N2O2/c1-9(2)7(4-10-5-12)3-8(9)11-6-13/h7-8H,3-4H2,1-2H3
InChIKeyGITNWUQZQXZLRG-UHFFFAOYSA-N
XLogP1.07
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane 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-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid
CID 175527328
3-isocyanato-5-(isocyanatomethyl)tricyclo[2.2.1.02,6]heptane
CID 45098650
1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 175869934
trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane
CID 131167739
1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 21323851
3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane
CID 175020162
1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane
CID 175599922
4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane
CID 71331594
2-isocyanato-5-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 154977534
5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene
CID 157356904
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate
CID 156767623
1,2,6-triisocyanato-1-methylcyclohexane
CID 134249349

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane?
The IUPAC name of 2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane (CID 12670803) is 2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane.
What is the SMILES notation for 2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane?
The canonical SMILES for 2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane is CC1(C)C(CN=C=O)CC1N=C=O.
What is the InChIKey of 2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane?
The InChIKey is GITNWUQZQXZLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-9(2)7(4-10-5-12)3-8(9)11-6-13/h7-8H,3-4H2,1-2H3.
What are the key properties of 2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane?
2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane has a molecular weight of 180.21 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane is sourced from PubChem (CID 12670803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).