dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone

C13H17N2O5P — CID 173413091

IUPACdihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)Cn2cc[n+](C)c2)c1.O=P([O-])(O)O
InChIInChI=1S/C13H15N2O.H3O4P/c1-11-4-3-5-12(8-11)13(16)9-15-7-6-14(2)10-15;1-5(2,3)4/h3-8,10H,9H2,1-2H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyYXVJUFJVTQVZCU-UHFFFAOYSA-M
MW312.26 g/mol
LogP-0.06
Rot. Bonds3

About dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone

dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone (PubChem CID 173413091) has the molecular formula C13H17N2O5P and a molecular weight of 312.26 g/mol. Its IUPAC name is dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Namedihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone
PubChem CID173413091
Molecular FormulaC13H17N2O5P
Molecular Weight312.26 g/mol
Exact Mass312.09
IUPAC Namedihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)Cn2cc[n+](C)c2)c1.O=P([O-])(O)O
InChIInChI=1S/C13H15N2O.H3O4P/c1-11-4-3-5-12(8-11)13(16)9-15-7-6-14(2)10-15;1-5(2,3)4/h3-8,10H,9H2,1-2H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyYXVJUFJVTQVZCU-UHFFFAOYSA-M
XLogP-0.06
TPSA106.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 174261434
2-(3-methylimidazol-3-ium-1-yl)-1-(4-propoxyphenyl)ethanone
CID 54283838
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
dihydrogen phosphate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 131887624
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868
4,4-dimethyl-1-[2-(3-methylphenyl)-2-oxoethyl]piperidine-2,6-dione
CID 62934469
[1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid
CID 66796244
1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552
N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride
CID 18552056
1-(3-methylphenyl)butan-1-one
CID 4304992
S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
CID 143157663
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491

Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone?
The IUPAC name of dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone (CID 173413091) is dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone.
What is the SMILES notation for dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone?
The canonical SMILES for dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone is Cc1cccc(C(=O)Cn2cc[n+](C)c2)c1.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone?
The InChIKey is YXVJUFJVTQVZCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N2O.H3O4P/c1-11-4-3-5-12(8-11)13(16)9-15-7-6-14(2)10-15;1-5(2,3)4/h3-8,10H,9H2,1-2H3;(H3,1,2,3,4)/q+1;/p-1.
What are the key properties of dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone?
dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone has a molecular weight of 312.26 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 173413091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).