2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid

C11H13NO2 — CID 83679707

IUPAC2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
SMILESO=C(O)C1NCCCc2ccccc21
InChIInChI=1S/C11H13NO2/c13-11(14)10-9-6-2-1-4-8(9)5-3-7-12-10/h1-2,4,6,10,12H,3,5,7H2,(H,13,14)
InChIKeyNFSWQANOYNTFGG-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.35
Rot. Bonds1

About 2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid

2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid (PubChem CID 83679707) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
PubChem CID83679707
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
SMILESO=C(O)C1NCCCc2ccccc21
InChIInChI=1S/C11H13NO2/c13-11(14)10-9-6-2-1-4-8(9)5-3-7-12-10/h1-2,4,6,10,12H,3,5,7H2,(H,13,14)
InChIKeyNFSWQANOYNTFGG-UHFFFAOYSA-N
XLogP1.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid?
The IUPAC name of 2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid (CID 83679707) is 2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid is O=C(O)C1NCCCc2ccccc21.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid?
The InChIKey is NFSWQANOYNTFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c13-11(14)10-9-6-2-1-4-8(9)5-3-7-12-10/h1-2,4,6,10,12H,3,5,7H2,(H,13,14).
What are the key properties of 2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid?
2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid is sourced from PubChem (CID 83679707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).