cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium

C7H10NO+ — CID 90891817

IUPACcyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium
SMILESC[N+](O)=C1C=CC=CC1
InChIInChI=1S/C7H10NO/c1-8(9)7-5-3-2-4-6-7/h2-5,9H,6H2,1H3/q+1
InChIKeyMGIUKOVSFBJMAT-UHFFFAOYSA-N
MW124.16 g/mol
LogP0.98
Rot. Bonds

About cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium

cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium (PubChem CID 90891817) has the molecular formula C7H10NO+ and a molecular weight of 124.16 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium
PubChem CID90891817
Molecular FormulaC7H10NO+
Molecular Weight124.16 g/mol
Exact Mass124.08
IUPAC Namecyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium
SMILESC[N+](O)=C1C=CC=CC1
InChIInChI=1S/C7H10NO/c1-8(9)7-5-3-2-4-6-7/h2-5,9H,6H2,1H3/q+1
InChIKeyMGIUKOVSFBJMAT-UHFFFAOYSA-N
XLogP0.98
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium?
The IUPAC name of cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium (CID 90891817) is cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium.
What is the SMILES notation for cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium?
The canonical SMILES for cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium is C[N+](O)=C1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium?
The InChIKey is MGIUKOVSFBJMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO/c1-8(9)7-5-3-2-4-6-7/h2-5,9H,6H2,1H3/q+1.
What are the key properties of cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium?
cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium has a molecular weight of 124.16 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-ylidene-hydroxy-methylazanium is sourced from PubChem (CID 90891817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).