1-(4-bromophenoxy)isoquinoline-3-carboxylic acid

C16H10BrNO3 — CID 43343300

IUPAC1-(4-bromophenoxy)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(Oc2ccc(Br)cc2)n1
InChIInChI=1S/C16H10BrNO3/c17-11-5-7-12(8-6-11)21-15-13-4-2-1-3-10(13)9-14(18-15)16(19)20/h1-9H,(H,19,20)
InChIKeyTZHDYHZMKYOXCK-UHFFFAOYSA-N
MW344.16 g/mol
LogP4.49
Rot. Bonds3

About 1-(4-bromophenoxy)isoquinoline-3-carboxylic acid

1-(4-bromophenoxy)isoquinoline-3-carboxylic acid (PubChem CID 43343300) has the molecular formula C16H10BrNO3 and a molecular weight of 344.16 g/mol. Its IUPAC name is 1-(4-bromophenoxy)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenoxy)isoquinoline-3-carboxylic acid
PubChem CID43343300
Molecular FormulaC16H10BrNO3
Molecular Weight344.16 g/mol
Exact Mass342.98
IUPAC Name1-(4-bromophenoxy)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(Oc2ccc(Br)cc2)n1
InChIInChI=1S/C16H10BrNO3/c17-11-5-7-12(8-6-11)21-15-13-4-2-1-3-10(13)9-14(18-15)16(19)20/h1-9H,(H,19,20)
InChIKeyTZHDYHZMKYOXCK-UHFFFAOYSA-N
XLogP4.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-3-pyridinyl)oxy]isoquinoline-3-carboxylic acid
CID 64600585
1-propan-2-yloxyisoquinoline-3-carboxylic acid
CID 43166463
2-(4-bromophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554676
1-(cyclopropylmethoxy)isoquinoline-3-carboxylic acid
CID 43343317
1-(4-methylpentoxy)isoquinoline-3-carboxylic acid
CID 43343320
2-(4-bromophenoxy)quinoline-4-carboxamide
CID 749895
1-[2-(dimethylamino)-2-methylpropoxy]isoquinoline-3-carboxylic acid
CID 79672338
1-[3-(dimethylamino)propoxy]isoquinoline-3-carboxylic acid
CID 61103650
1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid
CID 61102288
4-isoquinolin-1-yloxybenzoic acid
CID 80505375
5-(4-bromophenoxy)pyridine-2-carboxylic acid
CID 23335277
2-(4-bromophenoxy)-N-phenylquinoline-4-carboxamide
CID 1126008

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(4-bromophenoxy)isoquinoline-3-carboxylic acid (CID 43343300) is 1-(4-bromophenoxy)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenoxy)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-bromophenoxy)isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2c(Oc2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenoxy)isoquinoline-3-carboxylic acid?
The InChIKey is TZHDYHZMKYOXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO3/c17-11-5-7-12(8-6-11)21-15-13-4-2-1-3-10(13)9-14(18-15)16(19)20/h1-9H,(H,19,20).
What are the key properties of 1-(4-bromophenoxy)isoquinoline-3-carboxylic acid?
1-(4-bromophenoxy)isoquinoline-3-carboxylic acid has a molecular weight of 344.16 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 43343300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).