2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid

C15H13BrN2O2 — CID 87383887

IUPAC2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1ccc(Br)nc1
InChIInChI=1S/C15H13BrN2O2/c16-14-6-4-11(8-17-14)18-13-5-3-10(9-1-2-9)7-12(13)15(19)20/h3-9,18H,1-2H2,(H,19,20)
InChIKeyFOXFJHRIBWCTTD-UHFFFAOYSA-N
MW333.19 g/mol
LogP4.16
Rot. Bonds4

About 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid

2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid (PubChem CID 87383887) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid.

Molecular Properties

Compound Name2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid
PubChem CID87383887
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid
SMILESO=C(O)c1cc(C2CC2)ccc1Nc1ccc(Br)nc1
InChIInChI=1S/C15H13BrN2O2/c16-14-6-4-11(8-17-14)18-13-5-3-10(9-1-2-9)7-12(13)15(19)20/h3-9,18H,1-2H2,(H,19,20)
InChIKeyFOXFJHRIBWCTTD-UHFFFAOYSA-N
XLogP4.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(6-bromo-3-pyridinyl)amino]-5-chlorobenzoic acid
CID 86657259
5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)amino]benzoic acid
CID 90153154
methyl 5-cyclopropyl-2-[(6-pyridin-3-yl-3-pyridinyl)amino]benzoate
CID 67395037
2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate
CID 158373022
methyl 5-cyclopropyl-2-(1H-pyrazol-4-ylamino)benzoate
CID 143761347
methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate
CID 56967047
5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid
CID 162119993
2-[(1-benzylindol-5-yl)amino]-5-cyclopentylbenzoic acid
CID 90153225
2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
CID 159286301
methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate
CID 56967049
2-[(6-bromopyridine-3-carbonyl)amino]-5-fluorobenzoic acid
CID 66468619
5-cyclopropyl-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]amino]benzoic acid
CID 90152573

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid?
The IUPAC name of 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid (CID 87383887) is 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid.
What is the SMILES notation for 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid?
The canonical SMILES for 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid is O=C(O)c1cc(C2CC2)ccc1Nc1ccc(Br)nc1.
What is the InChIKey of 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid?
The InChIKey is FOXFJHRIBWCTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c16-14-6-4-11(8-17-14)18-13-5-3-10(9-1-2-9)7-12(13)15(19)20/h3-9,18H,1-2H2,(H,19,20).
What are the key properties of 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid?
2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid has a molecular weight of 333.19 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid is sourced from PubChem (CID 87383887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).