2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde

C10H8N2O — CID 101472011

IUPAC2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=C1c1ncccn1
InChIInChI=1S/C10H8N2O/c13-7-8-3-1-4-9(8)10-11-5-2-6-12-10/h1-8H
InChIKeyULQUFPJIMOOSEC-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.24
Rot. Bonds2

About 2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde

2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde (PubChem CID 101472011) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde
PubChem CID101472011
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=C1c1ncccn1
InChIInChI=1S/C10H8N2O/c13-7-8-3-1-4-9(8)10-11-5-2-6-12-10/h1-8H
InChIKeyULQUFPJIMOOSEC-UHFFFAOYSA-N
XLogP1.24
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
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 2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde?
The IUPAC name of 2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde (CID 101472011) is 2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde is O=CC1C=CC=C1c1ncccn1.
What is the InChIKey of 2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde?
The InChIKey is ULQUFPJIMOOSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c13-7-8-3-1-4-9(8)10-11-5-2-6-12-10/h1-8H.
What are the key properties of 2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde?
2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde has a molecular weight of 172.19 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylcyclopenta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 101472011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).