1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione

C12H13ClN2O2 — CID 55075648

IUPAC1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1Cc1ccnc(Cl)c1
InChIInChI=1S/C12H13ClN2O2/c13-10-7-9(5-6-14-10)8-15-11(16)3-1-2-4-12(15)17/h5-7H,1-4,8H2
InChIKeyURCHWYYHRAPICV-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.16
Rot. Bonds2

About 1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione

1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione (PubChem CID 55075648) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione
PubChem CID55075648
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1Cc1ccnc(Cl)c1
InChIInChI=1S/C12H13ClN2O2/c13-10-7-9(5-6-14-10)8-15-11(16)3-1-2-4-12(15)17/h5-7H,1-4,8H2
InChIKeyURCHWYYHRAPICV-UHFFFAOYSA-N
XLogP2.16
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione (CID 55075648) is 1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione is O=C1CCCCC(=O)N1Cc1ccnc(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione?
The InChIKey is URCHWYYHRAPICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-10-7-9(5-6-14-10)8-15-11(16)3-1-2-4-12(15)17/h5-7H,1-4,8H2.
What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione?
1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione has a molecular weight of 252.70 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-pyridinyl)methyl]azepane-2,7-dione is sourced from PubChem (CID 55075648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).