acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine

C10H14N2O — CID 174398599

IUPACacetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine
SMILESCC#N.CC1=C(C)C(=NO)CC=C1
InChIInChI=1S/C8H11NO.C2H3N/c1-6-4-3-5-8(9-10)7(6)2;1-2-3/h3-4,10H,5H2,1-2H3;1H3
InChIKeyGYYFULQHSZUJLE-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.64
Rot. Bonds

About acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine

acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine (PubChem CID 174398599) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine.

Molecular Properties

Compound Nameacetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine
PubChem CID174398599
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Nameacetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine
SMILESCC#N.CC1=C(C)C(=NO)CC=C1
InChIInChI=1S/C8H11NO.C2H3N/c1-6-4-3-5-8(9-10)7(6)2;1-2-3/h3-4,10H,5H2,1-2H3;1H3
InChIKeyGYYFULQHSZUJLE-UHFFFAOYSA-N
XLogP2.64
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.64
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-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine?
The IUPAC name of acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine (CID 174398599) is acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine.
What is the SMILES notation for acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine?
The canonical SMILES for acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine is CC#N.CC1=C(C)C(=NO)CC=C1.
What is the InChIKey of acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine?
The InChIKey is GYYFULQHSZUJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C2H3N/c1-6-4-3-5-8(9-10)7(6)2;1-2-3/h3-4,10H,5H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine?
acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine has a molecular weight of 178.23 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-(2,3-dimethylcyclohexa-2,4-dien-1-ylidene)hydroxylamine is sourced from PubChem (CID 174398599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).