(4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium

C10H14ClN2+ — CID 123432956

IUPAC(4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium
SMILESCC/[N+](C)=C1\C=CC(Cl)=C\C1=N/C
InChIInChI=1S/C10H14ClN2/c1-4-13(3)10-6-5-8(11)7-9(10)12-2/h5-7H,4H2,1-3H3/q+1/b12-9+,13-10+
InChIKeyMNTQBZCWLBZTHF-JOWSBRCASA-N
MW197.69 g/mol
LogP1.85
Rot. Bonds1

About (4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium

(4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium (PubChem CID 123432956) has the molecular formula C10H14ClN2+ and a molecular weight of 197.69 g/mol. Its IUPAC name is (4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium.

Molecular Properties

Compound Name(4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium
PubChem CID123432956
Molecular FormulaC10H14ClN2+
Molecular Weight197.69 g/mol
Exact Mass197.08
IUPAC Name(4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium
SMILESCC/[N+](C)=C1\C=CC(Cl)=C\C1=N/C
InChIInChI=1S/C10H14ClN2/c1-4-13(3)10-6-5-8(11)7-9(10)12-2/h5-7H,4H2,1-3H3/q+1/b12-9+,13-10+
InChIKeyMNTQBZCWLBZTHF-JOWSBRCASA-N
XLogP1.85
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 18724211
(2-Chloro-4-methylidenecyclohexa-2,5-dien-1-ylidene)-dimethylazanium
CID 59057615
6-Chloro-2,3-dihydroquinoxaline
CID 69992342
N-ethylcyclohexa-2,4-dien-1-imine
CID 70596285
4-chloro-2-N-methylcyclohexa-3,5-diene-1,2-diimine
CID 89322382
2-N-ethyl-1-N-methylcyclohexa-3,5-diene-1,2-diimine
CID 122525288
5-chloro-1,2-dimethyl-2H-benzimidazol-1-ium
CID 123170137
1,6-Dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium
CID 123257336
3-chloro-N-methyl-6-methylidenecyclohexa-2,4-dien-1-imine
CID 123770500
Methyl-(6-methyliminocyclohexa-2,4-dien-1-yl)azanide
CID 141772943
2-N-ethylcyclohexa-3,5-diene-1,2-diimine
CID 142526082
(4E)-5-chloro-N-methylhepta-4,6-dien-3-imine
CID 143642400

Frequently Asked Questions

What is the IUPAC name of (4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium?
The IUPAC name of (4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium (CID 123432956) is (4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium.
What is the SMILES notation for (4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium?
The canonical SMILES for (4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium is CC/[N+](C)=C1\C=CC(Cl)=C\C1=N/C.
What is the InChIKey of (4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium?
The InChIKey is MNTQBZCWLBZTHF-JOWSBRCASA-N. The full InChI is InChI=1S/C10H14ClN2/c1-4-13(3)10-6-5-8(11)7-9(10)12-2/h5-7H,4H2,1-3H3/q+1/b12-9+,13-10+.
What are the key properties of (4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium?
(4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium has a molecular weight of 197.69 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium is sourced from PubChem (CID 123432956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).