6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde

C9H7N3O — CID 116857750

IUPAC6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(-c2cc[nH]c2)ncn1
InChIInChI=1S/C9H7N3O/c13-5-8-3-9(12-6-11-8)7-1-2-10-4-7/h1-6,10H
InChIKeyINNKWMLEEPTCBR-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.28
Rot. Bonds2

About 6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde

6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde (PubChem CID 116857750) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde
PubChem CID116857750
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(-c2cc[nH]c2)ncn1
InChIInChI=1S/C9H7N3O/c13-5-8-3-9(12-6-11-8)7-1-2-10-4-7/h1-6,10H
InChIKeyINNKWMLEEPTCBR-UHFFFAOYSA-N
XLogP1.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde (CID 116857750) is 6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde is O=Cc1cc(-c2cc[nH]c2)ncn1.
What is the InChIKey of 6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde?
The InChIKey is INNKWMLEEPTCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-5-8-3-9(12-6-11-8)7-1-2-10-4-7/h1-6,10H.
What are the key properties of 6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde?
6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde has a molecular weight of 173.17 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 116857750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).