1-(2-bromoanilino)isoquinoline-4-carboxylic acid

C16H11BrN2O2 — CID 106766503

IUPAC1-(2-bromoanilino)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccccc2Br)c2ccccc12
InChIInChI=1S/C16H11BrN2O2/c17-13-7-3-4-8-14(13)19-15-11-6-2-1-5-10(11)12(9-18-15)16(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeyYCXWEGGZLUJEPM-UHFFFAOYSA-N
MW343.18 g/mol
LogP4.44
Rot. Bonds3

About 1-(2-bromoanilino)isoquinoline-4-carboxylic acid

1-(2-bromoanilino)isoquinoline-4-carboxylic acid (PubChem CID 106766503) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is 1-(2-bromoanilino)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromoanilino)isoquinoline-4-carboxylic acid
PubChem CID106766503
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name1-(2-bromoanilino)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccccc2Br)c2ccccc12
InChIInChI=1S/C16H11BrN2O2/c17-13-7-3-4-8-14(13)19-15-11-6-2-1-5-10(11)12(9-18-15)16(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeyYCXWEGGZLUJEPM-UHFFFAOYSA-N
XLogP4.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoanilino)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(2-bromoanilino)isoquinoline-4-carboxylic acid (CID 106766503) is 1-(2-bromoanilino)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(2-bromoanilino)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(2-bromoanilino)isoquinoline-4-carboxylic acid is O=C(O)c1cnc(Nc2ccccc2Br)c2ccccc12.
What is the InChIKey of 1-(2-bromoanilino)isoquinoline-4-carboxylic acid?
The InChIKey is YCXWEGGZLUJEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c17-13-7-3-4-8-14(13)19-15-11-6-2-1-5-10(11)12(9-18-15)16(20)21/h1-9H,(H,18,19)(H,20,21).
What are the key properties of 1-(2-bromoanilino)isoquinoline-4-carboxylic acid?
1-(2-bromoanilino)isoquinoline-4-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoanilino)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).