5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile

C13H14BrNO — CID 18986522

IUPAC5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCCC2CCBr
InChIInChI=1S/C13H14BrNO/c14-6-5-11-2-1-7-16-13-8-10(9-15)3-4-12(11)13/h3-4,8,11H,1-2,5-7H2
InChIKeyRRYIHAZZUCBABJ-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.60
Rot. Bonds2

About 5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile

5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile (PubChem CID 18986522) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile.

Molecular Properties

Compound Name5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile
PubChem CID18986522
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCCC2CCBr
InChIInChI=1S/C13H14BrNO/c14-6-5-11-2-1-7-16-13-8-10(9-15)3-4-12(11)13/h3-4,8,11H,1-2,5-7H2
InChIKeyRRYIHAZZUCBABJ-UHFFFAOYSA-N
XLogP3.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.60
H-Bond Donors ≤ 50
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 5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile?
The IUPAC name of 5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile (CID 18986522) is 5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile.
What is the SMILES notation for 5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile?
The canonical SMILES for 5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile is N#Cc1ccc2c(c1)OCCCC2CCBr.
What is the InChIKey of 5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile?
The InChIKey is RRYIHAZZUCBABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c14-6-5-11-2-1-7-16-13-8-10(9-15)3-4-12(11)13/h3-4,8,11H,1-2,5-7H2.
What are the key properties of 5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile?
5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile has a molecular weight of 280.16 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile is sourced from PubChem (CID 18986522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).