2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene

C14H14N2O2 — CID 54401172

IUPAC2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene
SMILESCc1ccc(C2(N=C=O)CCCC2)c(N=C=O)c1
InChIInChI=1S/C14H14N2O2/c1-11-4-5-12(13(8-11)15-9-17)14(16-10-18)6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyVNNHVPQOXOXJAJ-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.07
Rot. Bonds3

About 2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene

2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene (PubChem CID 54401172) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene.

Molecular Properties

Compound Name2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene
PubChem CID54401172
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene
SMILESCc1ccc(C2(N=C=O)CCCC2)c(N=C=O)c1
InChIInChI=1S/C14H14N2O2/c1-11-4-5-12(13(8-11)15-9-17)14(16-10-18)6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyVNNHVPQOXOXJAJ-UHFFFAOYSA-N
XLogP3.07
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.07
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-1-(1-isocyanatocyclopentyl)-4-methylbenzene 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 2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene?
The IUPAC name of 2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene (CID 54401172) is 2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene.
What is the SMILES notation for 2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene?
The canonical SMILES for 2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene is Cc1ccc(C2(N=C=O)CCCC2)c(N=C=O)c1.
What is the InChIKey of 2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene?
The InChIKey is VNNHVPQOXOXJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-11-4-5-12(13(8-11)15-9-17)14(16-10-18)6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene?
2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene has a molecular weight of 242.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene is sourced from PubChem (CID 54401172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).