6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

C10H11Cl2NO — CID 62737289

IUPAC6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESNC1COCCc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C10H11Cl2NO/c11-7-1-2-8(12)10-6(7)3-4-14-5-9(10)13/h1-2,9H,3-5,13H2
InChIKeyPFIOEEVHJHEHDB-UHFFFAOYSA-N
MW232.11 g/mol
LogP2.57
Rot. Bonds

About 6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (PubChem CID 62737289) has the molecular formula C10H11Cl2NO and a molecular weight of 232.11 g/mol. Its IUPAC name is 6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.

Molecular Properties

Compound Name6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
PubChem CID62737289
Molecular FormulaC10H11Cl2NO
Molecular Weight232.11 g/mol
Exact Mass231.02
IUPAC Name6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESNC1COCCc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C10H11Cl2NO/c11-7-1-2-8(12)10-6(7)3-4-14-5-9(10)13/h1-2,9H,3-5,13H2
InChIKeyPFIOEEVHJHEHDB-UHFFFAOYSA-N
XLogP2.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine
CID 62738240
5-chloro-3,4-dihydro-1H-isochromen-4-amine
CID 57301129
5,6-dichloro-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 134205941
(1S)-4-chloro-7-fluoro-2,3-dihydro-1H-inden-1-amine
CID 130612015
(1R)-7-bromo-4-chloro-2,3-dihydro-1H-inden-1-amine
CID 131076803
(1R)-1-amino-7-chloro-2,3-dihydro-1H-inden-4-ol
CID 55278137
(1R)-7-chloro-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 55275436
(3R)-3-amino-4-chloro-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 131101529
(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-amine
CID 40787213
5,8-dichloro-2-methyl-3,4-dihydro-2H-chromen-4-amine
CID 43537153
5-chloro-3,4-dihydro-1H-isochromene
CID 10821012
8-chloro-3,4-dihydro-1H-isochromene
CID 90917909

Frequently Asked Questions

What is the IUPAC name of 6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The IUPAC name of 6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (CID 62737289) is 6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.
What is the SMILES notation for 6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The canonical SMILES for 6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is NC1COCCc2c(Cl)ccc(Cl)c21.
What is the InChIKey of 6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The InChIKey is PFIOEEVHJHEHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO/c11-7-1-2-8(12)10-6(7)3-4-14-5-9(10)13/h1-2,9H,3-5,13H2.
What are the key properties of 6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine has a molecular weight of 232.11 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is sourced from PubChem (CID 62737289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).