acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine

C8H10N2O — CID 87478675

IUPACacetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine
SMILESCC#N.ON=C1C=CC=CC1
InChIInChI=1S/C6H7NO.C2H3N/c8-7-6-4-2-1-3-5-6;1-2-3/h1-4,8H,5H2;1H3
InChIKeyNLMUROCSTRQUBL-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.86
Rot. Bonds

About acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine

acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine (PubChem CID 87478675) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine.

Molecular Properties

Compound Nameacetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine
PubChem CID87478675
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Nameacetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine
SMILESCC#N.ON=C1C=CC=CC1
InChIInChI=1S/C6H7NO.C2H3N/c8-7-6-4-2-1-3-5-6;1-2-3/h1-4,8H,5H2;1H3
InChIKeyNLMUROCSTRQUBL-UHFFFAOYSA-N
XLogP1.86
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.86
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'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine?
The IUPAC name of acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine (CID 87478675) is acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine.
What is the SMILES notation for acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine?
The canonical SMILES for acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine is CC#N.ON=C1C=CC=CC1.
What is the InChIKey of acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine?
The InChIKey is NLMUROCSTRQUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO.C2H3N/c8-7-6-4-2-1-3-5-6;1-2-3/h1-4,8H,5H2;1H3.
What are the key properties of acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine?
acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine has a molecular weight of 150.18 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-cyclohexa-2,4-dien-1-ylidenehydroxylamine is sourced from PubChem (CID 87478675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).