(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride

C8H10ClN — CID 87948862

IUPAC(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride
SMILESC=C1C=CC(=[NH2+])C(C)=C1.[Cl-]
InChIInChI=1S/C8H9N.ClH/c1-6-3-4-8(9)7(2)5-6;/h3-5,9H,1H2,2H3;1H
InChIKeyQAIPGUWPIFNAIE-UHFFFAOYSA-N
MW155.63 g/mol
LogP-2.74
Rot. Bonds

About (2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride

(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride (PubChem CID 87948862) has the molecular formula C8H10ClN and a molecular weight of 155.63 g/mol. Its IUPAC name is (2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride.

Molecular Properties

Compound Name(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride
PubChem CID87948862
Molecular FormulaC8H10ClN
Molecular Weight155.63 g/mol
Exact Mass155.05
IUPAC Name(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride
SMILESC=C1C=CC(=[NH2+])C(C)=C1.[Cl-]
InChIInChI=1S/C8H9N.ClH/c1-6-3-4-8(9)7(2)5-6;/h3-5,9H,1H2,2H3;1H
InChIKeyQAIPGUWPIFNAIE-UHFFFAOYSA-N
XLogP-2.74
TPSA25.59 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.63
LogP ≤ 5-2.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride?
The IUPAC name of (2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride (CID 87948862) is (2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride.
What is the SMILES notation for (2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride?
The canonical SMILES for (2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride is C=C1C=CC(=[NH2+])C(C)=C1.[Cl-].
What is the InChIKey of (2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride?
The InChIKey is QAIPGUWPIFNAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N.ClH/c1-6-3-4-8(9)7(2)5-6;/h3-5,9H,1H2,2H3;1H.
What are the key properties of (2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride?
(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride has a molecular weight of 155.63 g/mol, XLogP of -2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium chloride is sourced from PubChem (CID 87948862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).