N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide

C12H14N3O+ — CID 155819488

IUPACN-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-n2cc[n+](C)c2)cc1
InChIInChI=1S/C12H13N3O/c1-10(16)13-11-3-5-12(6-4-11)15-8-7-14(2)9-15/h3-9H,1-2H3/p+1
InChIKeyHDOHIBOGRCQZCC-UHFFFAOYSA-O
MW216.26 g/mol
LogP1.26
Rot. Bonds2

About N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide

N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide (PubChem CID 155819488) has the molecular formula C12H14N3O+ and a molecular weight of 216.26 g/mol. Its IUPAC name is N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide
PubChem CID155819488
Molecular FormulaC12H14N3O+
Molecular Weight216.26 g/mol
Exact Mass216.11
IUPAC NameN-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-n2cc[n+](C)c2)cc1
InChIInChI=1S/C12H13N3O/c1-10(16)13-11-3-5-12(6-4-11)15-8-7-14(2)9-15/h3-9H,1-2H3/p+1
InChIKeyHDOHIBOGRCQZCC-UHFFFAOYSA-O
XLogP1.26
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide?
The IUPAC name of N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide (CID 155819488) is N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide is CC(=O)Nc1ccc(-n2cc[n+](C)c2)cc1.
What is the InChIKey of N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide?
The InChIKey is HDOHIBOGRCQZCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3O/c1-10(16)13-11-3-5-12(6-4-11)15-8-7-14(2)9-15/h3-9H,1-2H3/p+1.
What are the key properties of N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide?
N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide has a molecular weight of 216.26 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide is sourced from PubChem (CID 155819488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).