chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene

C13H18ClN4O+ — CID 145155356

IUPACchloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene
SMILESCCl.COc1ccc(/N=N/c2n(C)cc[n+]2C)cc1
InChIInChI=1S/C12H15N4O.CH3Cl/c1-15-8-9-16(2)12(15)14-13-10-4-6-11(17-3)7-5-10;1-2/h4-9H,1-3H3;1H3/q+1;
InChIKeyNNOMQRGYEAIBJX-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.13
Rot. Bonds3

About chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene

chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene (PubChem CID 145155356) has the molecular formula C13H18ClN4O+ and a molecular weight of 281.77 g/mol. Its IUPAC name is chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene.

Molecular Properties

Compound Namechloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene
PubChem CID145155356
Molecular FormulaC13H18ClN4O+
Molecular Weight281.77 g/mol
Exact Mass281.12
IUPAC Namechloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene
SMILESCCl.COc1ccc(/N=N/c2n(C)cc[n+]2C)cc1
InChIInChI=1S/C12H15N4O.CH3Cl/c1-15-8-9-16(2)12(15)14-13-10-4-6-11(17-3)7-5-10;1-2/h4-9H,1-3H3;1H3/q+1;
InChIKeyNNOMQRGYEAIBJX-UHFFFAOYSA-N
XLogP3.13
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene
CID 58785058
chloromethane;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 143053640
4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;4-methoxy-N-methyl-N-[(E)-(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;dichloride
CID 172917726
N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;N'-(4-nitrophenyl)ethane-1,2-diamine;dichloride
CID 158354825
1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine
CID 21028593
5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride
CID 21099892
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812
N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline
CID 58992134
(1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate
CID 145088074
(1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide
CID 87739139
2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]ethyl-dimethylazanium
CID 143373718
N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
CID 163804345

Frequently Asked Questions

What is the IUPAC name of chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene?
The IUPAC name of chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene (CID 145155356) is chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene.
What is the SMILES notation for chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene?
The canonical SMILES for chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene is CCl.COc1ccc(/N=N/c2n(C)cc[n+]2C)cc1.
What is the InChIKey of chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene?
The InChIKey is NNOMQRGYEAIBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N4O.CH3Cl/c1-15-8-9-16(2)12(15)14-13-10-4-6-11(17-3)7-5-10;1-2/h4-9H,1-3H3;1H3/q+1;.
What are the key properties of chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene?
chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene has a molecular weight of 281.77 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene is sourced from PubChem (CID 145155356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).