3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid

C16H11BrN2O3 — CID 167403847

IUPAC3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(Br)ncc3c2=O)c1
InChIInChI=1S/C16H11BrN2O3/c17-14-7-11-4-5-19(15(20)13(11)8-18-14)9-10-2-1-3-12(6-10)16(21)22/h1-8H,9H2,(H,21,22)
InChIKeyPECPFUIKXBMTFG-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.91
Rot. Bonds3

About 3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid

3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid (PubChem CID 167403847) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is 3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid
PubChem CID167403847
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(Br)ncc3c2=O)c1
InChIInChI=1S/C16H11BrN2O3/c17-14-7-11-4-5-19(15(20)13(11)8-18-14)9-10-2-1-3-12(6-10)16(21)22/h1-8H,9H2,(H,21,22)
InChIKeyPECPFUIKXBMTFG-UHFFFAOYSA-N
XLogP2.91
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 82056210
3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 167403789
3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682150
2-benzyl-6-bromoisoquinolin-1-one
CID 18963984
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-[[6-[5-(difluoromethyl)-1H-pyrazol-4-yl]-1-oxo-2,7-naphthyridin-2-yl]methyl]-N-methylbenzamide
CID 164572101
3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 80579774
3-[[5-(2H-tetrazol-5-yl)indol-1-yl]methyl]benzoic acid
CID 59122828
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560578

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid?
The IUPAC name of 3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid (CID 167403847) is 3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3cc(Br)ncc3c2=O)c1.
What is the InChIKey of 3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid?
The InChIKey is PECPFUIKXBMTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c17-14-7-11-4-5-19(15(20)13(11)8-18-14)9-10-2-1-3-12(6-10)16(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid?
3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid has a molecular weight of 359.18 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 167403847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).