1-methyl-4-nitrosoimidazole

C4H5N3O — CID 87556632

IUPAC1-methyl-4-nitrosoimidazole
SMILESCn1cnc(N=O)c1
InChIInChI=1S/C4H5N3O/c1-7-2-4(6-8)5-3-7/h2-3H,1H3
InChIKeyHKABPUWOPVYYPK-UHFFFAOYSA-N
MW111.10 g/mol
LogP0.82
Rot. Bonds1

About 1-methyl-4-nitrosoimidazole

1-methyl-4-nitrosoimidazole (PubChem CID 87556632) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 1-methyl-4-nitrosoimidazole.

Molecular Properties

Compound Name1-methyl-4-nitrosoimidazole
PubChem CID87556632
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name1-methyl-4-nitrosoimidazole
SMILESCn1cnc(N=O)c1
InChIInChI=1S/C4H5N3O/c1-7-2-4(6-8)5-3-7/h2-3H,1H3
InChIKeyHKABPUWOPVYYPK-UHFFFAOYSA-N
XLogP0.82
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitrosoimidazole?
The IUPAC name of 1-methyl-4-nitrosoimidazole (CID 87556632) is 1-methyl-4-nitrosoimidazole.
What is the SMILES notation for 1-methyl-4-nitrosoimidazole?
The canonical SMILES for 1-methyl-4-nitrosoimidazole is Cn1cnc(N=O)c1.
What is the InChIKey of 1-methyl-4-nitrosoimidazole?
The InChIKey is HKABPUWOPVYYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O/c1-7-2-4(6-8)5-3-7/h2-3H,1H3.
What are the key properties of 1-methyl-4-nitrosoimidazole?
1-methyl-4-nitrosoimidazole has a molecular weight of 111.10 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitrosoimidazole is sourced from PubChem (CID 87556632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).