2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C13H14BrNO2 — CID 65261095

IUPAC2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESC=C(Br)CN1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C13H14BrNO2/c1-9(14)6-15-7-10-4-2-3-5-11(10)12(8-15)13(16)17/h2-5,12H,1,6-8H2,(H,16,17)
InChIKeyKHKGGUPZDNVOTP-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.58
Rot. Bonds3

About 2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65261095) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65261095
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESC=C(Br)CN1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C13H14BrNO2/c1-9(14)6-15-7-10-4-2-3-5-11(10)12(8-15)13(16)17/h2-5,12H,1,6-8H2,(H,16,17)
InChIKeyKHKGGUPZDNVOTP-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260469
2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260571
2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260864
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 106727569
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263019
2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 154846003
2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261093
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735
2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260489
2-(2-hydroxy-3-naphthalen-1-yloxypropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 154842290

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65261095) is 2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is C=C(Br)CN1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is KHKGGUPZDNVOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-9(14)6-15-7-10-4-2-3-5-11(10)12(8-15)13(16)17/h2-5,12H,1,6-8H2,(H,16,17).
What are the key properties of 2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 296.16 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65261095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).