1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone

C9H11N3O — CID 116589352

IUPAC1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1nccn1C
InChIInChI=1S/C9H11N3O/c1-3-4-10-7-8(13)9-11-5-6-12(9)2/h1,5-6,10H,4,7H2,2H3
InChIKeyFXCYZNFWBOPNFO-UHFFFAOYSA-N
MW177.21 g/mol
LogP-0.17
Rot. Bonds4

About 1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone

1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone (PubChem CID 116589352) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone
PubChem CID116589352
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1nccn1C
InChIInChI=1S/C9H11N3O/c1-3-4-10-7-8(13)9-11-5-6-12(9)2/h1,5-6,10H,4,7H2,2H3
InChIKeyFXCYZNFWBOPNFO-UHFFFAOYSA-N
XLogP-0.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-1-(1-methylimidazol-2-yl)ethanone
CID 82468293
2-(dimethylamino)-1-(1-methylimidazol-2-yl)ethanone
CID 79078425
4-(1-methylimidazol-2-yl)-4-oxobutanoic acid
CID 80503766
ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
CID 58066133
3-(dimethylamino)-1-(1-methylimidazol-2-yl)propan-1-one
CID 115345823
1-(1-methylimidazol-2-yl)-2-propan-2-ylsulfanylethanone
CID 65134336
2,2-dimethyl-1-(1-methylimidazol-2-yl)propan-1-one
CID 13152280
tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate
CID 139059297
2-[1-(aminomethyl)cyclobutyl]-1-(1-methylimidazol-2-yl)ethanone
CID 116599367
1-methyl-N-propylimidazole-2-carboxamide
CID 12006368
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1-methylimidazol-2-yl)ethanone
CID 116588233
2-(3-ethoxycyclobutyl)-1-(1-methylimidazol-2-yl)ethanone
CID 103167849

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone (CID 116589352) is 1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)c1nccn1C.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is FXCYZNFWBOPNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-3-4-10-7-8(13)9-11-5-6-12(9)2/h1,5-6,10H,4,7H2,2H3.
What are the key properties of 1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone?
1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 177.21 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 116589352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).