(2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium

C9H11ClN+ — CID 59057615

IUPAC(2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium
SMILESC=C1C=CC(=[N+](C)C)C(Cl)=C1
InChIInChI=1S/C9H11ClN/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1H2,2-3H3/q+1
InChIKeyMWRRAZZHAFSQMI-UHFFFAOYSA-N
MW168.65 g/mol
LogP1.95
Rot. Bonds

About (2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium

(2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium (PubChem CID 59057615) has the molecular formula C9H11ClN+ and a molecular weight of 168.65 g/mol. Its IUPAC name is (2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium.

Molecular Properties

Compound Name(2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium
PubChem CID59057615
Molecular FormulaC9H11ClN+
Molecular Weight168.65 g/mol
Exact Mass168.06
IUPAC Name(2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium
SMILESC=C1C=CC(=[N+](C)C)C(Cl)=C1
InChIInChI=1S/C9H11ClN/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1H2,2-3H3/q+1
InChIKeyMWRRAZZHAFSQMI-UHFFFAOYSA-N
XLogP1.95
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.65
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-(4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 18457916
Dimethyl-(4-propan-2-ylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 101015672
N-methyl-4-methylidenecyclohexa-2,5-dien-1-imine
CID 12561442
Diethyl-(4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 21097600
(4-Methanidylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium
CID 57880709
(4-Chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium
CID 123432956
3-chloro-N-methyl-6-methylidenecyclohexa-2,4-dien-1-imine
CID 123770500
Dimethyl-(3-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 123872429
4-Chloro-6-methyl-2-methylidene-3-prop-2-enylidenepyridine
CID 123875109
Dimethyl(4-methylhexa-3,5-dien-2-ylidene)azanium
CID 123949741
(3Z)-3-[(E)-2-chlorohex-2-enylidene]-6-methyl-2H-pyridine
CID 137417289
(Z)-1-(3-chlorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-imine
CID 144344262

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
The IUPAC name of (2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium (CID 59057615) is (2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium.
What is the SMILES notation for (2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
The canonical SMILES for (2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium is C=C1C=CC(=[N+](C)C)C(Cl)=C1.
What is the InChIKey of (2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
The InChIKey is MWRRAZZHAFSQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,1H2,2-3H3/q+1.
What are the key properties of (2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
(2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium has a molecular weight of 168.65 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium is sourced from PubChem (CID 59057615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).