1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene

C16H12N2O3 — CID 23503935

IUPAC1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
SMILESO=C=NCc1ccccc1Oc1ccccc1CN=C=O
InChIInChI=1S/C16H12N2O3/c19-11-17-9-13-5-1-3-7-15(13)21-16-8-4-2-6-14(16)10-18-12-20/h1-8H,9-10H2
InChIKeyZYRHKCNHVHRWGW-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.15
Rot. Bonds6

About 1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene

1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene (PubChem CID 23503935) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
PubChem CID23503935
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
SMILESO=C=NCc1ccccc1Oc1ccccc1CN=C=O
InChIInChI=1S/C16H12N2O3/c19-11-17-9-13-5-1-3-7-15(13)21-16-8-4-2-6-14(16)10-18-12-20/h1-8H,9-10H2
InChIKeyZYRHKCNHVHRWGW-UHFFFAOYSA-N
XLogP3.15
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(isocyanatomethyl)phenol
CID 89330095
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
1,2-bis(isocyanatomethyl)benzene;butan-1-ol
CID 162082726
1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
CID 117286606
2-[2-[2-(carboxymethyl)phenoxy]phenyl]acetic acid
CID 14801619
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene
CID 117338039
N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride
CID 165116797
2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol
CID 117114738
2-fluoro-1-(isocyanatomethyl)-3-(methoxymethyl)benzene
CID 117284984
1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine
CID 117332819
7-(isocyanatomethyl)-1,2-benzothiazole
CID 117281804

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene?
The IUPAC name of 1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene (CID 23503935) is 1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene.
What is the SMILES notation for 1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene?
The canonical SMILES for 1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene is O=C=NCc1ccccc1Oc1ccccc1CN=C=O.
What is the InChIKey of 1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene?
The InChIKey is ZYRHKCNHVHRWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-11-17-9-13-5-1-3-7-15(13)21-16-8-4-2-6-14(16)10-18-12-20/h1-8H,9-10H2.
What are the key properties of 1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene?
1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene has a molecular weight of 280.28 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene is sourced from PubChem (CID 23503935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).