7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C11H13Cl2N — CID 11160564

IUPAC7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C11H13Cl2N/c1-7-6-14-3-2-9-10(7)4-8(12)5-11(9)13/h4-5,7,14H,2-3,6H2,1H3
InChIKeyLVDZEHWRCDOGFA-UHFFFAOYSA-N
MW230.14 g/mol
LogP3.24
Rot. Bonds

About 7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 11160564) has the molecular formula C11H13Cl2N and a molecular weight of 230.14 g/mol. Its IUPAC name is 7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID11160564
Molecular FormulaC11H13Cl2N
Molecular Weight230.14 g/mol
Exact Mass229.04
IUPAC Name7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C11H13Cl2N/c1-7-6-14-3-2-9-10(7)4-8(12)5-11(9)13/h4-5,7,14H,2-3,6H2,1H3
InChIKeyLVDZEHWRCDOGFA-UHFFFAOYSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 11160564) is 7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CC1CNCCc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is LVDZEHWRCDOGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N/c1-7-6-14-3-2-9-10(7)4-8(12)5-11(9)13/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of 7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 230.14 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 11160564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).