1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane

C22H22N2O2 — CID 59696083

IUPAC1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane
SMILESO=C=Nc1ccc(Cc2ccc(C3CCCCCC3N=C=O)cc2)cc1
InChIInChI=1S/C22H22N2O2/c25-15-23-20-12-8-18(9-13-20)14-17-6-10-19(11-7-17)21-4-2-1-3-5-22(21)24-16-26/h6-13,21-22H,1-5,14H2
InChIKeyNFJWMCSVJCWJBX-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.00
Rot. Bonds5

About 1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane

1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane (PubChem CID 59696083) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane.

Molecular Properties

Compound Name1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane
PubChem CID59696083
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane
SMILESO=C=Nc1ccc(Cc2ccc(C3CCCCCC3N=C=O)cc2)cc1
InChIInChI=1S/C22H22N2O2/c25-15-23-20-12-8-18(9-13-20)14-17-6-10-19(11-7-17)21-4-2-1-3-5-22(21)24-16-26/h6-13,21-22H,1-5,14H2
InChIKeyNFJWMCSVJCWJBX-UHFFFAOYSA-N
XLogP5.00
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 55.00
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 1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane 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-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane?
The IUPAC name of 1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane (CID 59696083) is 1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane.
What is the SMILES notation for 1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane?
The canonical SMILES for 1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane is O=C=Nc1ccc(Cc2ccc(C3CCCCCC3N=C=O)cc2)cc1.
What is the InChIKey of 1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane?
The InChIKey is NFJWMCSVJCWJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-15-23-20-12-8-18(9-13-20)14-17-6-10-19(11-7-17)21-4-2-1-3-5-22(21)24-16-26/h6-13,21-22H,1-5,14H2.
What are the key properties of 1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane?
1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane has a molecular weight of 346.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-[4-[(4-isocyanatophenyl)methyl]phenyl]cycloheptane is sourced from PubChem (CID 59696083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).