[4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate

C15H11N3O2 — CID 67743158

IUPAC[4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate
SMILESN#COc1ccc(C(N)c2ccc(OC#N)cc2)cc1
InChIInChI=1S/C15H11N3O2/c16-9-19-13-5-1-11(2-6-13)15(18)12-3-7-14(8-4-12)20-10-17/h1-8,15H,18H2
InChIKeyNPUFQRCSZQZUSZ-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.45
Rot. Bonds4

About [4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate

[4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate (PubChem CID 67743158) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is [4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate
PubChem CID67743158
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name[4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate
SMILESN#COc1ccc(C(N)c2ccc(OC#N)cc2)cc1
InChIInChI=1S/C15H11N3O2/c16-9-19-13-5-1-11(2-6-13)15(18)12-3-7-14(8-4-12)20-10-17/h1-8,15H,18H2
InChIKeyNPUFQRCSZQZUSZ-UHFFFAOYSA-N
XLogP2.45
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(4-propan-2-yloxyphenyl)-(4-propan-2-ylphenyl)methanamine
CID 43120932
[4-(phosphanylamino)phenyl] cyanate
CID 69032253
[4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate
CID 174946013
[4-(dimethylamino)phenyl] cyanate
CID 143832425
[4-(4-hydroxyphenyl)sulfonylphenyl] cyanate
CID 21395860
[4-(2-methylprop-2-enyl)phenyl] cyanate
CID 19967623
[4-[2-(4-ethynoxyphenyl)propan-2-yl]phenyl] cyanate
CID 59049036
4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
(4-ethylphenyl)-(4-propan-2-yloxyphenyl)methanamine
CID 43120931
1,3-di(propan-2-yl)benzene;phenyl cyanate
CID 159209579
[4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate
CID 129319028
[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate
CID 23373872

Frequently Asked Questions

What is the IUPAC name of [4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate?
The IUPAC name of [4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate (CID 67743158) is [4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate.
What is the SMILES notation for [4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate?
The canonical SMILES for [4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate is N#COc1ccc(C(N)c2ccc(OC#N)cc2)cc1.
What is the InChIKey of [4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate?
The InChIKey is NPUFQRCSZQZUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c16-9-19-13-5-1-11(2-6-13)15(18)12-3-7-14(8-4-12)20-10-17/h1-8,15H,18H2.
What are the key properties of [4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate?
[4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate has a molecular weight of 265.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[amino-(4-cyanatophenyl)methyl]phenyl] cyanate is sourced from PubChem (CID 67743158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).