3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine

C12H11ClFN3O2 — CID 67844343

IUPAC3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine
SMILESO=[N+]([O-])C=C1NCC=CN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H11ClFN3O2/c13-10-3-2-9(6-11(10)14)7-16-5-1-4-15-12(16)8-17(18)19/h1-3,5-6,8,15H,4,7H2
InChIKeySIQGCMLAQVAULE-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.47
Rot. Bonds3

About 3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine

3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine (PubChem CID 67844343) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine
PubChem CID67844343
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine
SMILESO=[N+]([O-])C=C1NCC=CN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H11ClFN3O2/c13-10-3-2-9(6-11(10)14)7-16-5-1-4-15-12(16)8-17(18)19/h1-3,5-6,8,15H,4,7H2
InChIKeySIQGCMLAQVAULE-UHFFFAOYSA-N
XLogP2.47
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine (CID 67844343) is 3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine is O=[N+]([O-])C=C1NCC=CN1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine?
The InChIKey is SIQGCMLAQVAULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c13-10-3-2-9(6-11(10)14)7-16-5-1-4-15-12(16)8-17(18)19/h1-3,5-6,8,15H,4,7H2.
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine?
3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine has a molecular weight of 283.69 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methyl]-2-(nitromethylidene)-1,6-dihydropyrimidine is sourced from PubChem (CID 67844343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).