1-isocyanato-3-(phenoxymethyl)benzene

C14H11NO2 — CID 18525913

IUPAC1-isocyanato-3-(phenoxymethyl)benzene
SMILESO=C=Nc1cccc(COc2ccccc2)c1
InChIInChI=1S/C14H11NO2/c16-11-15-13-6-4-5-12(9-13)10-17-14-7-2-1-3-8-14/h1-9H,10H2
InChIKeyCXYJFMVKSSTBDJ-UHFFFAOYSA-N
MW225.25 g/mol
LogP3.23
Rot. Bonds4

About 1-isocyanato-3-(phenoxymethyl)benzene

1-isocyanato-3-(phenoxymethyl)benzene (PubChem CID 18525913) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-isocyanato-3-(phenoxymethyl)benzene.

Molecular Properties

Compound Name1-isocyanato-3-(phenoxymethyl)benzene
PubChem CID18525913
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name1-isocyanato-3-(phenoxymethyl)benzene
SMILESO=C=Nc1cccc(COc2ccccc2)c1
InChIInChI=1S/C14H11NO2/c16-11-15-13-6-4-5-12(9-13)10-17-14-7-2-1-3-8-14/h1-9H,10H2
InChIKeyCXYJFMVKSSTBDJ-UHFFFAOYSA-N
XLogP3.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanato-4-(3-phenylmethoxyphenyl)benzene
CID 169354799
(3-isocyanatophenyl)methyl acetate
CID 15289353
3-[(4-isocyanatophenoxy)methyl]pyridine
CID 169353619
(3-isocyanatophenyl)-phenyldiazene
CID 44721094
(15N)isocyanatobenzene
CID 71309417
1-[(E)-3-chloroprop-2-enoxy]-3-isocyanatobenzene
CID 119089268
1-isocyanato-3-(2-phenylphenoxy)benzene
CID 139835407
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
3-[[3-[[3-[(3-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzaldehyde
CID 11156824
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
phenoxymethylbenzene;sulfuric acid
CID 68982967
7-isocyanato-5-phenylmethoxynaphthalene-2-carbonitrile
CID 10828058

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-(phenoxymethyl)benzene?
The IUPAC name of 1-isocyanato-3-(phenoxymethyl)benzene (CID 18525913) is 1-isocyanato-3-(phenoxymethyl)benzene.
What is the SMILES notation for 1-isocyanato-3-(phenoxymethyl)benzene?
The canonical SMILES for 1-isocyanato-3-(phenoxymethyl)benzene is O=C=Nc1cccc(COc2ccccc2)c1.
What is the InChIKey of 1-isocyanato-3-(phenoxymethyl)benzene?
The InChIKey is CXYJFMVKSSTBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c16-11-15-13-6-4-5-12(9-13)10-17-14-7-2-1-3-8-14/h1-9H,10H2.
What are the key properties of 1-isocyanato-3-(phenoxymethyl)benzene?
1-isocyanato-3-(phenoxymethyl)benzene has a molecular weight of 225.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-(phenoxymethyl)benzene is sourced from PubChem (CID 18525913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).