1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde

C9H9ClN2O — CID 126997306

IUPAC1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde
SMILESO=CC1(Cc2ccnc(Cl)n2)CC1
InChIInChI=1S/C9H9ClN2O/c10-8-11-4-1-7(12-8)5-9(6-13)2-3-9/h1,4,6H,2-3,5H2
InChIKeyJJELRXKSWHSKPB-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.65
Rot. Bonds3

About 1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde

1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde (PubChem CID 126997306) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde
PubChem CID126997306
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde
SMILESO=CC1(Cc2ccnc(Cl)n2)CC1
InChIInChI=1S/C9H9ClN2O/c10-8-11-4-1-7(12-8)5-9(6-13)2-3-9/h1,4,6H,2-3,5H2
InChIKeyJJELRXKSWHSKPB-UHFFFAOYSA-N
XLogP1.65
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.65
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 1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde (CID 126997306) is 1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde is O=CC1(Cc2ccnc(Cl)n2)CC1.
What is the InChIKey of 1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde?
The InChIKey is JJELRXKSWHSKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c10-8-11-4-1-7(12-8)5-9(6-13)2-3-9/h1,4,6H,2-3,5H2.
What are the key properties of 1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde?
1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde has a molecular weight of 196.64 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloropyrimidin-4-yl)methyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 126997306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).