(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium

C8H13NO — CID 141041567

IUPAC(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
SMILESCC1=CCC(C)([NH2+][O-])C=C1
InChIInChI=1S/C8H13NO/c1-7-3-5-8(2,9-10)6-4-7/h3-5H,6,9H2,1-2H3
InChIKeyYXLRDSINQLBILS-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.71
Rot. Bonds1

About (1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium

(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium (PubChem CID 141041567) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium.

Molecular Properties

Compound Name(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
PubChem CID141041567
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
SMILESCC1=CCC(C)([NH2+][O-])C=C1
InChIInChI=1S/C8H13NO/c1-7-3-5-8(2,9-10)6-4-7/h3-5H,6,9H2,1-2H3
InChIKeyYXLRDSINQLBILS-UHFFFAOYSA-N
XLogP0.71
TPSA39.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium?
The IUPAC name of (1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium (CID 141041567) is (1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium.
What is the SMILES notation for (1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium?
The canonical SMILES for (1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium is CC1=CCC(C)([NH2+][O-])C=C1.
What is the InChIKey of (1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium?
The InChIKey is YXLRDSINQLBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7-3-5-8(2,9-10)6-4-7/h3-5H,6,9H2,1-2H3.
What are the key properties of (1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium?
(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium has a molecular weight of 139.20 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium is sourced from PubChem (CID 141041567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).