5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine

C10H9Cl3O — CID 62736021

IUPAC5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine
SMILESClc1cc(Cl)c2c(c1)C(Cl)COCC2
InChIInChI=1S/C10H9Cl3O/c11-6-3-8-7(9(12)4-6)1-2-14-5-10(8)13/h3-4,10H,1-2,5H2
InChIKeyPPDRIHKRHXYNNW-UHFFFAOYSA-N
MW251.54 g/mol
LogP3.85
Rot. Bonds

About 5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine

5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine (PubChem CID 62736021) has the molecular formula C10H9Cl3O and a molecular weight of 251.54 g/mol. Its IUPAC name is 5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine.

Molecular Properties

Compound Name5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine
PubChem CID62736021
Molecular FormulaC10H9Cl3O
Molecular Weight251.54 g/mol
Exact Mass249.97
IUPAC Name5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine
SMILESClc1cc(Cl)c2c(c1)C(Cl)COCC2
InChIInChI=1S/C10H9Cl3O/c11-6-3-8-7(9(12)4-6)1-2-14-5-10(8)13/h3-4,10H,1-2,5H2
InChIKeyPPDRIHKRHXYNNW-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.54
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1,4,6-trichloro-2,3-dihydro-1H-indene
CID 94828375
5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737501
(1S)-5,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-amine
CID 51441576
1-amino-5,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-ol
CID 45043209
5,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 71432271
2-amino-5,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride
CID 71432274
7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11160564
(1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
CID 98080535
5,7-dichloro-1-cyclopropyl-1,2,3,4-tetrahydroisoquinoline
CID 62373756
5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737870
5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine
CID 62738240
6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62737289

Frequently Asked Questions

What is the IUPAC name of 5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine?
The IUPAC name of 5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine (CID 62736021) is 5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine.
What is the SMILES notation for 5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine?
The canonical SMILES for 5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine is Clc1cc(Cl)c2c(c1)C(Cl)COCC2.
What is the InChIKey of 5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine?
The InChIKey is PPDRIHKRHXYNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O/c11-6-3-8-7(9(12)4-6)1-2-14-5-10(8)13/h3-4,10H,1-2,5H2.
What are the key properties of 5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine?
5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine has a molecular weight of 251.54 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine is sourced from PubChem (CID 62736021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).