methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate

C16H14N2O3 — CID 11818380

IUPACmethyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C16H14N2O3/c1-21-16(20)18-15-8-4-13(5-9-15)10-12-2-6-14(7-3-12)17-11-19/h2-9H,10H2,1H3,(H,18,20)
InChIKeySFPSKVGYOGOTEX-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.42
Rot. Bonds4

About methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate

methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate (PubChem CID 11818380) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
PubChem CID11818380
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Namemethyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C16H14N2O3/c1-21-16(20)18-15-8-4-13(5-9-15)10-12-2-6-14(7-3-12)17-11-19/h2-9H,10H2,1H3,(H,18,20)
InChIKeySFPSKVGYOGOTEX-UHFFFAOYSA-N
XLogP3.42
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
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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Related Compounds

4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 20730777
[(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 135308146
CID 59112165
CID 59112165
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 130347169
[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
CID 89308837
3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
CID 58098525
[4-[(4-isocyanatophenyl)methyl]anilino]methanol
CID 20588288
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide
CID 89025341
methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 64793961
methyl N-[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl]carbamate;molecular hydrogen
CID 144683165
1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate
CID 90704888

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate (CID 11818380) is methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate is COC(=O)Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
The InChIKey is SFPSKVGYOGOTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-16(20)18-15-8-4-13(5-9-15)10-12-2-6-14(7-3-12)17-11-19/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate?
methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate has a molecular weight of 282.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 11818380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).