2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine

C11H15ClN2 — CID 143590334

IUPAC2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
SMILESCc1cc2c(nc1Cl)CCNCC2C
InChIInChI=1S/C11H15ClN2/c1-7-5-9-8(2)6-13-4-3-10(9)14-11(7)12/h5,8,13H,3-4,6H2,1-2H3
InChIKeyYYJRQRFPFSQQMD-UHFFFAOYSA-N
MW210.71 g/mol
LogP2.29
Rot. Bonds

About 2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine

2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine (PubChem CID 143590334) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is 2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine.

Molecular Properties

Compound Name2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
PubChem CID143590334
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
SMILESCc1cc2c(nc1Cl)CCNCC2C
InChIInChI=1S/C11H15ClN2/c1-7-5-9-8(2)6-13-4-3-10(9)14-11(7)12/h5,8,13H,3-4,6H2,1-2H3
InChIKeyYYJRQRFPFSQQMD-UHFFFAOYSA-N
XLogP2.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The IUPAC name of 2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine (CID 143590334) is 2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine.
What is the SMILES notation for 2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The canonical SMILES for 2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine is Cc1cc2c(nc1Cl)CCNCC2C.
What is the InChIKey of 2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
The InChIKey is YYJRQRFPFSQQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2/c1-7-5-9-8(2)6-13-4-3-10(9)14-11(7)12/h5,8,13H,3-4,6H2,1-2H3.
What are the key properties of 2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine?
2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine has a molecular weight of 210.71 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine is sourced from PubChem (CID 143590334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).