2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene

C17H14N2O2 — CID 88760403

IUPAC2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene
SMILESCCc1cc(N=C=O)ccc1Cc1ccc(N=C=O)cc1
InChIInChI=1S/C17H14N2O2/c1-2-14-10-17(19-12-21)8-5-15(14)9-13-3-6-16(7-4-13)18-11-20/h3-8,10H,2,9H2,1H3
InChIKeySIKVEORFIOAQDK-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.77
Rot. Bonds5

About 2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene

2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene (PubChem CID 88760403) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene.

Molecular Properties

Compound Name2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene
PubChem CID88760403
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene
SMILESCCc1cc(N=C=O)ccc1Cc1ccc(N=C=O)cc1
InChIInChI=1S/C17H14N2O2/c1-2-14-10-17(19-12-21)8-5-15(14)9-13-3-6-16(7-4-13)18-11-20/h3-8,10H,2,9H2,1H3
InChIKeySIKVEORFIOAQDK-UHFFFAOYSA-N
XLogP3.77
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene?
The IUPAC name of 2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene (CID 88760403) is 2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene.
What is the SMILES notation for 2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene?
The canonical SMILES for 2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene is CCc1cc(N=C=O)ccc1Cc1ccc(N=C=O)cc1.
What is the InChIKey of 2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene?
The InChIKey is SIKVEORFIOAQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-2-14-10-17(19-12-21)8-5-15(14)9-13-3-6-16(7-4-13)18-11-20/h3-8,10H,2,9H2,1H3.
What are the key properties of 2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene?
2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene has a molecular weight of 278.31 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene is sourced from PubChem (CID 88760403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).