3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile

C11H10ClN3O — CID 66731945

IUPAC3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCNC2=O)c(Cl)c1
InChIInChI=1S/C11H10ClN3O/c12-9-6-8(7-13)2-3-10(9)15-5-1-4-14-11(15)16/h2-3,6H,1,4-5H2,(H,14,16)
InChIKeyBPXGCYFZKKGNRN-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.13
Rot. Bonds1

About 3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile

3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile (PubChem CID 66731945) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile
PubChem CID66731945
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCNC2=O)c(Cl)c1
InChIInChI=1S/C11H10ClN3O/c12-9-6-8(7-13)2-3-10(9)15-5-1-4-14-11(15)16/h2-3,6H,1,4-5H2,(H,14,16)
InChIKeyBPXGCYFZKKGNRN-UHFFFAOYSA-N
XLogP2.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile (CID 66731945) is 3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile is N#Cc1ccc(N2CCCNC2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile?
The InChIKey is BPXGCYFZKKGNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c12-9-6-8(7-13)2-3-10(9)15-5-1-4-14-11(15)16/h2-3,6H,1,4-5H2,(H,14,16).
What are the key properties of 3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile?
3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile has a molecular weight of 235.67 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile is sourced from PubChem (CID 66731945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).