(5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate

C8H10N2O — CID 145100064

IUPAC(5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate
SMILESCC1=C(OC#N)C=C(N)CC1
InChIInChI=1S/C8H10N2O/c1-6-2-3-7(10)4-8(6)11-5-9/h4H,2-3,10H2,1H3
InChIKeyQYTSEDHQVXBOPH-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.39
Rot. Bonds1

About (5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate

(5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate (PubChem CID 145100064) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is (5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate.

Molecular Properties

Compound Name(5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate
PubChem CID145100064
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name(5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate
SMILESCC1=C(OC#N)C=C(N)CC1
InChIInChI=1S/C8H10N2O/c1-6-2-3-7(10)4-8(6)11-5-9/h4H,2-3,10H2,1H3
InChIKeyQYTSEDHQVXBOPH-UHFFFAOYSA-N
XLogP1.39
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.39
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 (5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate?
The IUPAC name of (5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate (CID 145100064) is (5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate.
What is the SMILES notation for (5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate?
The canonical SMILES for (5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate is CC1=C(OC#N)C=C(N)CC1.
What is the InChIKey of (5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate?
The InChIKey is QYTSEDHQVXBOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c1-6-2-3-7(10)4-8(6)11-5-9/h4H,2-3,10H2,1H3.
What are the key properties of (5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate?
(5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate has a molecular weight of 150.18 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylcyclohexa-1,5-dien-1-yl) cyanate is sourced from PubChem (CID 145100064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).