2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile

C10H9N3O — CID 54384599

IUPAC2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile
SMILESN#CCON=C1CC=CC=C1CC#N
InChIInChI=1S/C10H9N3O/c11-6-5-9-3-1-2-4-10(9)13-14-8-7-12/h1-3H,4-5,8H2
InChIKeyVCIQCQKXQDIOJB-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.68
Rot. Bonds3

About 2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile

2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile (PubChem CID 54384599) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile
PubChem CID54384599
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile
SMILESN#CCON=C1CC=CC=C1CC#N
InChIInChI=1S/C10H9N3O/c11-6-5-9-3-1-2-4-10(9)13-14-8-7-12/h1-3H,4-5,8H2
InChIKeyVCIQCQKXQDIOJB-UHFFFAOYSA-N
XLogP1.68
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile?
The IUPAC name of 2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile (CID 54384599) is 2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile is N#CCON=C1CC=CC=C1CC#N.
What is the InChIKey of 2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile?
The InChIKey is VCIQCQKXQDIOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c11-6-5-9-3-1-2-4-10(9)13-14-8-7-12/h1-3H,4-5,8H2.
What are the key properties of 2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile?
2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile is sourced from PubChem (CID 54384599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).