2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole

C16H16ClN2O+ — CID 159081774

IUPAC2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole
SMILESCc1ccc2c(c1)N(C)C(=Cc1cc[n+](C)c(Cl)c1)O2
InChIInChI=1S/C16H16ClN2O/c1-11-4-5-14-13(8-11)19(3)16(20-14)10-12-6-7-18(2)15(17)9-12/h4-10H,1-3H3/q+1
InChIKeyZKXPDYBMGGDPJH-UHFFFAOYSA-N
MW287.77 g/mol
LogP3.30
Rot. Bonds1

About 2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole

2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole (PubChem CID 159081774) has the molecular formula C16H16ClN2O+ and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole
PubChem CID159081774
Molecular FormulaC16H16ClN2O+
Molecular Weight287.77 g/mol
Exact Mass287.09
IUPAC Name2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole
SMILESCc1ccc2c(c1)N(C)C(=Cc1cc[n+](C)c(Cl)c1)O2
InChIInChI=1S/C16H16ClN2O/c1-11-4-5-14-13(8-11)19(3)16(20-14)10-12-6-7-18(2)15(17)9-12/h4-10H,1-3H3/q+1
InChIKeyZKXPDYBMGGDPJH-UHFFFAOYSA-N
XLogP3.30
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,8,10-trimethylphenoxazine
CID 20781562
(2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole
CID 134118887
5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole
CID 71146065
2,10-dimethyl-7-propan-2-ylphenoxazine
CID 70831438
(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole
CID 59998634
ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760842
2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole
CID 72639550
2-[(3,5-dimethyl-1-benzothiophen-2-yl)methylidene]-3-methyl-5H-1,3-benzoxazol-5-ide;bis(vanadium)
CID 59071182
2-[(2-chloro-1-phenylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzoxazole;2-[[2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole;3-methyl-2-[[2-(4-methylpiperazin-1-yl)-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;3-methyl-2-methylsulfanyl-1,3-benzoxazol-3-ium;4-methyl-1-phenylpyridin-2-one;pentaiodide
CID 160582534
2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760874
(2E)-2-ethylidene-3-methyl-1,3-benzoxazole
CID 143296132
ethane;3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
CID 54402971

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole (CID 159081774) is 2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole is Cc1ccc2c(c1)N(C)C(=Cc1cc[n+](C)c(Cl)c1)O2.
What is the InChIKey of 2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole?
The InChIKey is ZKXPDYBMGGDPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN2O/c1-11-4-5-14-13(8-11)19(3)16(20-14)10-12-6-7-18(2)15(17)9-12/h4-10H,1-3H3/q+1.
What are the key properties of 2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole?
2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole has a molecular weight of 287.77 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1-methylpyridin-1-ium-4-yl)methylidene]-3,5-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 159081774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).