3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate

C11H15ClN4O2 — CID 138394707

IUPAC3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate
SMILESCC(=O)[O-].NC1=[N+](Cc2ccc(Cl)nc2)CCN1
InChIInChI=1S/C9H11ClN4.C2H4O2/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11;1-2(3)4/h1-2,5H,3-4,6H2,(H2,11,12);1H3,(H,3,4)
InChIKeyDOSXTTMHPRLNST-UHFFFAOYSA-N
MW270.72 g/mol
LogP-1.08
Rot. Bonds2

About 3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate

3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate (PubChem CID 138394707) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate
PubChem CID138394707
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate
SMILESCC(=O)[O-].NC1=[N+](Cc2ccc(Cl)nc2)CCN1
InChIInChI=1S/C9H11ClN4.C2H4O2/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11;1-2(3)4/h1-2,5H,3-4,6H2,(H2,11,12);1H3,(H,3,4)
InChIKeyDOSXTTMHPRLNST-UHFFFAOYSA-N
XLogP-1.08
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[(6-chloro-3-pyridinyl)methyl] ethanethioate
CID 6420468
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
2-[(6-chloro-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-5-amine;methanamine
CID 142093151
6-chloropyridine-3-carboxylate
CID 6933309
2-[(6-chloro-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-5-amine
CID 142093152
N'-[(6-chloro-3-pyridinyl)methyl]ethanimidamide
CID 22461898
dimethyl 2-[(6-chloro-3-pyridinyl)methyl]propanedioate
CID 103972363
N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide
CID 161147570
(6-chloro-3-pyridinyl)methyl (1R,2S,4S)-2-bromo-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 23659648
2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640
2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
CID 54283815
ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate (CID 138394707) is 3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate is CC(=O)[O-].NC1=[N+](Cc2ccc(Cl)nc2)CCN1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate?
The InChIKey is DOSXTTMHPRLNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4.C2H4O2/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11;1-2(3)4/h1-2,5H,3-4,6H2,(H2,11,12);1H3,(H,3,4).
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate?
3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate has a molecular weight of 270.72 g/mol, XLogP of -1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate is sourced from PubChem (CID 138394707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).