3-aminoimidazole-4-carbaldehyde

C4H5N3O — CID 87279998

IUPAC3-aminoimidazole-4-carbaldehyde
SMILESNn1cncc1C=O
InChIInChI=1S/C4H5N3O/c5-7-3-6-1-4(7)2-8/h1-3H,5H2
InChIKeyDDHBOSRPWLUDTF-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.59
Rot. Bonds1

About 3-aminoimidazole-4-carbaldehyde

3-aminoimidazole-4-carbaldehyde (PubChem CID 87279998) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 3-aminoimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-aminoimidazole-4-carbaldehyde
PubChem CID87279998
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name3-aminoimidazole-4-carbaldehyde
SMILESNn1cncc1C=O
InChIInChI=1S/C4H5N3O/c5-7-3-6-1-4(7)2-8/h1-3H,5H2
InChIKeyDDHBOSRPWLUDTF-UHFFFAOYSA-N
XLogP-0.59
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminoimidazole-4-carbaldehyde?
The IUPAC name of 3-aminoimidazole-4-carbaldehyde (CID 87279998) is 3-aminoimidazole-4-carbaldehyde.
What is the SMILES notation for 3-aminoimidazole-4-carbaldehyde?
The canonical SMILES for 3-aminoimidazole-4-carbaldehyde is Nn1cncc1C=O.
What is the InChIKey of 3-aminoimidazole-4-carbaldehyde?
The InChIKey is DDHBOSRPWLUDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O/c5-7-3-6-1-4(7)2-8/h1-3H,5H2.
What are the key properties of 3-aminoimidazole-4-carbaldehyde?
3-aminoimidazole-4-carbaldehyde has a molecular weight of 111.10 g/mol, XLogP of -0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoimidazole-4-carbaldehyde is sourced from PubChem (CID 87279998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).