2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile

C8H8N2O — CID 87857809

IUPAC2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile
SMILESN#CCC1=CC=CCC1=NO
InChIInChI=1S/C8H8N2O/c9-6-5-7-3-1-2-4-8(7)10-11/h1-3,11H,4-5H2
InChIKeyLSYXZTKHJZKCOW-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.62
Rot. Bonds1

About 2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile

2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile (PubChem CID 87857809) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile
PubChem CID87857809
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile
SMILESN#CCC1=CC=CCC1=NO
InChIInChI=1S/C8H8N2O/c9-6-5-7-3-1-2-4-8(7)10-11/h1-3,11H,4-5H2
InChIKeyLSYXZTKHJZKCOW-UHFFFAOYSA-N
XLogP1.62
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-(cyclohexen-1-yl)-2-hydroxyiminoacetonitrile
CID 19704450
2-[6-(Cyanomethoxyimino)cyclohexa-1,3-dien-1-yl]acetonitrile
CID 54384599
(NZ)-N-[1,2-di(phenyl)ethylidene]hydroxylamine;bis(yttrium)
CID 59918915
N-[2-[2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-ylidene]hydroxylamine
CID 87477257
acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine
CID 87478675
2-(Cyclohexen-1-yl)-2-hydroxyiminoacetonitrile
CID 88338857
N-(2-ethenylcyclohex-2-en-1-ylidene)hydroxylamine
CID 88393174
2-(6-Thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile
CID 88715081
2-[(6Z)-6-hydroxyiminocyclohexa-2,4-dien-1-yl]acetonitrile
CID 88779602
(2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile
CID 88943310
N-(3,5-dihydroinden-4-ylidene)hydroxylamine
CID 118422252
(2Z,3Z,5Z)-2-hydroxyimino-3-methylhepta-3,5-dienenitrile
CID 121427980

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile?
The IUPAC name of 2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile (CID 87857809) is 2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile.
What is the SMILES notation for 2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile?
The canonical SMILES for 2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile is N#CCC1=CC=CCC1=NO.
What is the InChIKey of 2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile?
The InChIKey is LSYXZTKHJZKCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c9-6-5-7-3-1-2-4-8(7)10-11/h1-3,11H,4-5H2.
What are the key properties of 2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile?
2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile has a molecular weight of 148.16 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)acetonitrile is sourced from PubChem (CID 87857809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).