(1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

C10H10BrNO2 — CID 86330126

IUPAC(1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESO=C(O)[C@@H]1NCCc2ccc(Br)cc21
InChIInChI=1S/C10H10BrNO2/c11-7-2-1-6-3-4-12-9(10(13)14)8(6)5-7/h1-2,5,9,12H,3-4H2,(H,13,14)/t9-/m1/s1
InChIKeyNCUGWXAJTCNZBN-SECBINFHSA-N
MW256.10 g/mol
LogP1.72
Rot. Bonds1

About (1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

(1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (PubChem CID 86330126) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is (1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
PubChem CID86330126
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name(1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESO=C(O)[C@@H]1NCCc2ccc(Br)cc21
InChIInChI=1S/C10H10BrNO2/c11-7-2-1-6-3-4-12-9(10(13)14)8(6)5-7/h1-2,5,9,12H,3-4H2,(H,13,14)/t9-/m1/s1
InChIKeyNCUGWXAJTCNZBN-SECBINFHSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 130609338
(1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 130632963
7-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;hydrochloride
CID 66523703
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
(1R)-6-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 130673633
6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;hydrochloride
CID 53408438
1,2,3,4-tetrahydro-2,6-naphthyridine-1-carboxylic acid
CID 82410142
ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86335904
2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
CID 83679707
7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 86041696
6-hydroxy-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130040307
7-bromo-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115058003

Frequently Asked Questions

What is the IUPAC name of (1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The IUPAC name of (1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (CID 86330126) is (1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for (1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for (1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is O=C(O)[C@@H]1NCCc2ccc(Br)cc21.
What is the InChIKey of (1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The InChIKey is NCUGWXAJTCNZBN-SECBINFHSA-N. The full InChI is InChI=1S/C10H10BrNO2/c11-7-2-1-6-3-4-12-9(10(13)14)8(6)5-7/h1-2,5,9,12H,3-4H2,(H,13,14)/t9-/m1/s1.
What are the key properties of (1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
(1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid has a molecular weight of 256.10 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 86330126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).