2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde

C8H7N3O — CID 87405990

IUPAC2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde
SMILESO=Cc1cnc(-c2ccc[nH]2)[nH]1
InChIInChI=1S/C8H7N3O/c12-5-6-4-10-8(11-6)7-2-1-3-9-7/h1-5,9H,(H,10,11)
InChIKeyOIDDMKKTJKIOIM-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.22
Rot. Bonds2

About 2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde

2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde (PubChem CID 87405990) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde
PubChem CID87405990
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde
SMILESO=Cc1cnc(-c2ccc[nH]2)[nH]1
InChIInChI=1S/C8H7N3O/c12-5-6-4-10-8(11-6)7-2-1-3-9-7/h1-5,9H,(H,10,11)
InChIKeyOIDDMKKTJKIOIM-UHFFFAOYSA-N
XLogP1.22
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde (CID 87405990) is 2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde is O=Cc1cnc(-c2ccc[nH]2)[nH]1.
What is the InChIKey of 2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde?
The InChIKey is OIDDMKKTJKIOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c12-5-6-4-10-8(11-6)7-2-1-3-9-7/h1-5,9H,(H,10,11).
What are the key properties of 2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde?
2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde has a molecular weight of 161.16 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-yl)-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 87405990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).