2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile

C12H9ClN4O — CID 1482942

IUPAC2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NOCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C12H9ClN4O/c13-11-3-1-9(2-4-11)8-18-17-12-15-6-10(5-14)7-16-12/h1-4,6-7H,8H2,(H,15,16,17)
InChIKeyZJEMYRBJGGZTOK-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.55
Rot. Bonds4

About 2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile

2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile (PubChem CID 1482942) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile
PubChem CID1482942
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NOCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C12H9ClN4O/c13-11-3-1-9(2-4-11)8-18-17-12-15-6-10(5-14)7-16-12/h1-4,6-7H,8H2,(H,15,16,17)
InChIKeyZJEMYRBJGGZTOK-UHFFFAOYSA-N
XLogP2.55
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile (CID 1482942) is 2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NOCc2ccc(Cl)cc2)nc1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile?
The InChIKey is ZJEMYRBJGGZTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c13-11-3-1-9(2-4-11)8-18-17-12-15-6-10(5-14)7-16-12/h1-4,6-7H,8H2,(H,15,16,17).
What are the key properties of 2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile?
2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile has a molecular weight of 260.68 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxyamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 1482942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).