9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C10H12ClNO — CID 43153236

IUPAC9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESNC1CCCOc2c(Cl)cccc21
InChIInChI=1S/C10H12ClNO/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4,9H,2,5-6,12H2
InChIKeyDYZOLKINGZEDSH-UHFFFAOYSA-N
MW197.66 g/mol
LogP2.51
Rot. Bonds

About 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43153236) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43153236
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESNC1CCCOc2c(Cl)cccc21
InChIInChI=1S/C10H12ClNO/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4,9H,2,5-6,12H2
InChIKeyDYZOLKINGZEDSH-UHFFFAOYSA-N
XLogP2.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43153236) is 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is NC1CCCOc2c(Cl)cccc21.
What is the InChIKey of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is DYZOLKINGZEDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4,9H,2,5-6,12H2.
What are the key properties of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 197.66 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43153236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).