7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one

C13H16ClNO2 — CID 23291065

IUPAC7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCC(Cl)Oc1ccc2c(c1)CCCNC2=O
InChIInChI=1S/C13H16ClNO2/c1-2-12(14)17-10-5-6-11-9(8-10)4-3-7-15-13(11)16/h5-6,8,12H,2-4,7H2,1H3,(H,15,16)
InChIKeyYOIGIGNEPYTMCK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.72
Rot. Bonds3

About 7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one

7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 23291065) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID23291065
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCC(Cl)Oc1ccc2c(c1)CCCNC2=O
InChIInChI=1S/C13H16ClNO2/c1-2-12(14)17-10-5-6-11-9(8-10)4-3-7-15-13(11)16/h5-6,8,12H,2-4,7H2,1H3,(H,15,16)
InChIKeyYOIGIGNEPYTMCK-UHFFFAOYSA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 23291065) is 7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one is CCC(Cl)Oc1ccc2c(c1)CCCNC2=O.
What is the InChIKey of 7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is YOIGIGNEPYTMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-12(14)17-10-5-6-11-9(8-10)4-3-7-15-13(11)16/h5-6,8,12H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 253.73 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chloropropoxy)-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 23291065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).