7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane

C14H18BrNO4 — CID 67942184

IUPAC7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane
SMILESCC.COC(=O)C1c2cc(Br)ccc2CCN1C(=O)O
InChIInChI=1S/C12H12BrNO4.C2H6/c1-18-11(15)10-9-6-8(13)3-2-7(9)4-5-14(10)12(16)17;1-2/h2-3,6,10H,4-5H2,1H3,(H,16,17);1-2H3
InChIKeyPZWYUOBDUNESEN-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.23
Rot. Bonds1

About 7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane

7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane (PubChem CID 67942184) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane.

Molecular Properties

Compound Name7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane
PubChem CID67942184
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane
SMILESCC.COC(=O)C1c2cc(Br)ccc2CCN1C(=O)O
InChIInChI=1S/C12H12BrNO4.C2H6/c1-18-11(15)10-9-6-8(13)3-2-7(9)4-5-14(10)12(16)17;1-2/h2-3,6,10H,4-5H2,1H3,(H,16,17);1-2H3
InChIKeyPZWYUOBDUNESEN-UHFFFAOYSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 15171948
methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166337465
dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
CID 12000035
methyl 1-(1H-benzimidazol-2-ylmethylcarbamoyl)-7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794227
methyl 7-bromo-2-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 167971137
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691
6-bromo-2,3-dihydroindole-1-carboxylic acid
CID 118865239
cyclopropanecarbonyl chloride;methyl 2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134330958
4-hydroxy-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69345742
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 130405907
1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3113915
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane?
The IUPAC name of 7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane (CID 67942184) is 7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane.
What is the SMILES notation for 7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane?
The canonical SMILES for 7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane is CC.COC(=O)C1c2cc(Br)ccc2CCN1C(=O)O.
What is the InChIKey of 7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane?
The InChIKey is PZWYUOBDUNESEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4.C2H6/c1-18-11(15)10-9-6-8(13)3-2-7(9)4-5-14(10)12(16)17;1-2/h2-3,6,10H,4-5H2,1H3,(H,16,17);1-2H3.
What are the key properties of 7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane?
7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane has a molecular weight of 344.21 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane is sourced from PubChem (CID 67942184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).