2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid

C17H16BrNO2 — CID 107282122

IUPAC2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCc3ccccc3CC2)cc1Br
InChIInChI=1S/C17H16BrNO2/c18-16-11-14(5-6-15(16)17(20)21)19-9-7-12-3-1-2-4-13(12)8-10-19/h1-6,11H,7-10H2,(H,20,21)
InChIKeyKRMSZBWLWXCJFX-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.75
Rot. Bonds2

About 2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid

2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid (PubChem CID 107282122) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid
PubChem CID107282122
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCc3ccccc3CC2)cc1Br
InChIInChI=1S/C17H16BrNO2/c18-16-11-14(5-6-15(16)17(20)21)19-9-7-12-3-1-2-4-13(12)8-10-19/h1-6,11H,7-10H2,(H,20,21)
InChIKeyKRMSZBWLWXCJFX-UHFFFAOYSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid?
The IUPAC name of 2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid (CID 107282122) is 2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid.
What is the SMILES notation for 2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid?
The canonical SMILES for 2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid is O=C(O)c1ccc(N2CCc3ccccc3CC2)cc1Br.
What is the InChIKey of 2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid?
The InChIKey is KRMSZBWLWXCJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-16-11-14(5-6-15(16)17(20)21)19-9-7-12-3-1-2-4-13(12)8-10-19/h1-6,11H,7-10H2,(H,20,21).
What are the key properties of 2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid?
2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid has a molecular weight of 346.22 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid is sourced from PubChem (CID 107282122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).