[4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate

C9H10N2O — CID 126581719

IUPAC[4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate
SMILESN#COC1=CC=C(CN)CC=C1
InChIInChI=1S/C9H10N2O/c10-6-8-2-1-3-9(5-4-8)12-7-11/h1,3-5H,2,6,10H2
InChIKeyFPFFIPSIVBSSGG-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.21
Rot. Bonds2

About [4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate

[4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate (PubChem CID 126581719) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate
PubChem CID126581719
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name[4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate
SMILESN#COC1=CC=C(CN)CC=C1
InChIInChI=1S/C9H10N2O/c10-6-8-2-1-3-9(5-4-8)12-7-11/h1,3-5H,2,6,10H2
InChIKeyFPFFIPSIVBSSGG-UHFFFAOYSA-N
XLogP1.21
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate?
The IUPAC name of [4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate (CID 126581719) is [4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate.
What is the SMILES notation for [4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate?
The canonical SMILES for [4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate is N#COC1=CC=C(CN)CC=C1.
What is the InChIKey of [4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate?
The InChIKey is FPFFIPSIVBSSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c10-6-8-2-1-3-9(5-4-8)12-7-11/h1,3-5H,2,6,10H2.
What are the key properties of [4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate?
[4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate has a molecular weight of 162.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohepta-1,3,6-trien-1-yl] cyanate is sourced from PubChem (CID 126581719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).