8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid

C12H14ClNO2 — CID 83898641

IUPAC8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid
SMILESCN1CCc2cc(Cl)ccc2CC1C(=O)O
InChIInChI=1S/C12H14ClNO2/c1-14-5-4-9-6-10(13)3-2-8(9)7-11(14)12(15)16/h2-3,6,11H,4-5,7H2,1H3,(H,15,16)
InChIKeyNKKKRXVWPBPLIV-UHFFFAOYSA-N
MW239.70 g/mol
LogP1.82
Rot. Bonds1

About 8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid

8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid (PubChem CID 83898641) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid
PubChem CID83898641
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid
SMILESCN1CCc2cc(Cl)ccc2CC1C(=O)O
InChIInChI=1S/C12H14ClNO2/c1-14-5-4-9-6-10(13)3-2-8(9)7-11(14)12(15)16/h2-3,6,11H,4-5,7H2,1H3,(H,15,16)
InChIKeyNKKKRXVWPBPLIV-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid?
The IUPAC name of 8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid (CID 83898641) is 8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid.
What is the SMILES notation for 8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid?
The canonical SMILES for 8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid is CN1CCc2cc(Cl)ccc2CC1C(=O)O.
What is the InChIKey of 8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid?
The InChIKey is NKKKRXVWPBPLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-14-5-4-9-6-10(13)3-2-8(9)7-11(14)12(15)16/h2-3,6,11H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid?
8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid is sourced from PubChem (CID 83898641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).