(6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone

C11H13ClN2O — CID 131069080

IUPAC(6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2ccc(Cl)nc2)C1
InChIInChI=1S/C11H13ClN2O/c1-11(2)6-14(7-11)10(15)8-3-4-9(12)13-5-8/h3-5H,6-7H2,1-2H3
InChIKeyDCNRYJPAHFBDFU-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.22
Rot. Bonds1

About (6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone

(6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone (PubChem CID 131069080) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone
PubChem CID131069080
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name(6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2ccc(Cl)nc2)C1
InChIInChI=1S/C11H13ClN2O/c1-11(2)6-14(7-11)10(15)8-3-4-9(12)13-5-8/h3-5H,6-7H2,1-2H3
InChIKeyDCNRYJPAHFBDFU-UHFFFAOYSA-N
XLogP2.22
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone (CID 131069080) is (6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone is CC1(C)CN(C(=O)c2ccc(Cl)nc2)C1.
What is the InChIKey of (6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone?
The InChIKey is DCNRYJPAHFBDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-11(2)6-14(7-11)10(15)8-3-4-9(12)13-5-8/h3-5H,6-7H2,1-2H3.
What are the key properties of (6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone?
(6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone has a molecular weight of 224.69 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-(3,3-dimethylazetidin-1-yl)methanone is sourced from PubChem (CID 131069080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).