1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen

C8H12N2O2 — CID 158875206

IUPAC1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen
SMILESCC(=O)Cc1[nH]cnc1C(C)=O.[H][H]
InChIInChI=1S/C8H10N2O2.H2/c1-5(11)3-7-8(6(2)12)10-4-9-7;/h4H,3H2,1-2H3,(H,9,10);1H
InChIKeyJCISBJFUYWQZAO-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.99
Rot. Bonds3

About 1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen

1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen (PubChem CID 158875206) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen.

Molecular Properties

Compound Name1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen
PubChem CID158875206
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen
SMILESCC(=O)Cc1[nH]cnc1C(C)=O.[H][H]
InChIInChI=1S/C8H10N2O2.H2/c1-5(11)3-7-8(6(2)12)10-4-9-7;/h4H,3H2,1-2H3,(H,9,10);1H
InChIKeyJCISBJFUYWQZAO-UHFFFAOYSA-N
XLogP0.99
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen?
The IUPAC name of 1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen (CID 158875206) is 1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen.
What is the SMILES notation for 1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen?
The canonical SMILES for 1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen is CC(=O)Cc1[nH]cnc1C(C)=O.[H][H].
What is the InChIKey of 1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen?
The InChIKey is JCISBJFUYWQZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.H2/c1-5(11)3-7-8(6(2)12)10-4-9-7;/h4H,3H2,1-2H3,(H,9,10);1H.
What are the key properties of 1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen?
1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen has a molecular weight of 168.20 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1H-imidazol-5-yl)propan-2-one;molecular hydrogen is sourced from PubChem (CID 158875206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).