7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid

C17H12BrN3O2 — CID 165134461

IUPAC7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid
SMILESCc1ccnc(/C=C/c2ccc3c(C(=O)O)cc(Br)cc3n2)n1
InChIInChI=1S/C17H12BrN3O2/c1-10-6-7-19-16(20-10)5-3-12-2-4-13-14(17(22)23)8-11(18)9-15(13)21-12/h2-9H,1H3,(H,22,23)/b5-3+
InChIKeyBKFKPXXCPKDHKJ-HWKANZROSA-N
MW370.21 g/mol
LogP3.96
Rot. Bonds3

About 7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid

7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid (PubChem CID 165134461) has the molecular formula C17H12BrN3O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid
PubChem CID165134461
Molecular FormulaC17H12BrN3O2
Molecular Weight370.21 g/mol
Exact Mass369.01
IUPAC Name7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid
SMILESCc1ccnc(/C=C/c2ccc3c(C(=O)O)cc(Br)cc3n2)n1
InChIInChI=1S/C17H12BrN3O2/c1-10-6-7-19-16(20-10)5-3-12-2-4-13-14(17(22)23)8-11(18)9-15(13)21-12/h2-9H,1H3,(H,22,23)/b5-3+
InChIKeyBKFKPXXCPKDHKJ-HWKANZROSA-N
XLogP3.96
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid?
The IUPAC name of 7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid (CID 165134461) is 7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid.
What is the SMILES notation for 7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid?
The canonical SMILES for 7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid is Cc1ccnc(/C=C/c2ccc3c(C(=O)O)cc(Br)cc3n2)n1.
What is the InChIKey of 7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid?
The InChIKey is BKFKPXXCPKDHKJ-HWKANZROSA-N. The full InChI is InChI=1S/C17H12BrN3O2/c1-10-6-7-19-16(20-10)5-3-12-2-4-13-14(17(22)23)8-11(18)9-15(13)21-12/h2-9H,1H3,(H,22,23)/b5-3+.
What are the key properties of 7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid?
7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid has a molecular weight of 370.21 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid is sourced from PubChem (CID 165134461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).