2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde

C16H12N2O2 — CID 21052069

IUPAC2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde
SMILESO=C=Nc1ccc(Cc2ccc(/N=C/C=O)cc2)cc1
InChIInChI=1S/C16H12N2O2/c19-10-9-17-15-5-1-13(2-6-15)11-14-3-7-16(8-4-14)18-12-20/h1-10H,11H2/b17-9+
InChIKeyZEDITCBDYKGHOF-RQZCQDPDSA-N
MW264.28 g/mol
LogP3.15
Rot. Bonds5

About 2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde

2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde (PubChem CID 21052069) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde.

Molecular Properties

Compound Name2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde
PubChem CID21052069
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde
SMILESO=C=Nc1ccc(Cc2ccc(/N=C/C=O)cc2)cc1
InChIInChI=1S/C16H12N2O2/c19-10-9-17-15-5-1-13(2-6-15)11-14-3-7-16(8-4-14)18-12-20/h1-10H,11H2/b17-9+
InChIKeyZEDITCBDYKGHOF-RQZCQDPDSA-N
XLogP3.15
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde?
The IUPAC name of 2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde (CID 21052069) is 2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde.
What is the SMILES notation for 2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde?
The canonical SMILES for 2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde is O=C=Nc1ccc(Cc2ccc(/N=C/C=O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde?
The InChIKey is ZEDITCBDYKGHOF-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H12N2O2/c19-10-9-17-15-5-1-13(2-6-15)11-14-3-7-16(8-4-14)18-12-20/h1-10H,11H2/b17-9+.
What are the key properties of 2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde?
2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde has a molecular weight of 264.28 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde is sourced from PubChem (CID 21052069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).