N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide

C9H13N3O — CID 169466473

IUPACN-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cn(C)cn1
InChIInChI=1S/C9H13N3O/c1-8(13)10-5-3-4-9-6-12(2)7-11-9/h3-4,6-7H,5H2,1-2H3,(H,10,13)
InChIKeyAESQYMRUAOLOTQ-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.57
Rot. Bonds3

About N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide

N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide (PubChem CID 169466473) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide
PubChem CID169466473
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC NameN-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cn(C)cn1
InChIInChI=1S/C9H13N3O/c1-8(13)10-5-3-4-9-6-12(2)7-11-9/h3-4,6-7H,5H2,1-2H3,(H,10,13)
InChIKeyAESQYMRUAOLOTQ-UHFFFAOYSA-N
XLogP0.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide (CID 169466473) is N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide is CC(=O)NCC=Cc1cn(C)cn1.
What is the InChIKey of N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide?
The InChIKey is AESQYMRUAOLOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-8(13)10-5-3-4-9-6-12(2)7-11-9/h3-4,6-7H,5H2,1-2H3,(H,10,13).
What are the key properties of N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide?
N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide has a molecular weight of 179.22 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylimidazol-4-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 169466473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).