2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid

C14H7BrN2O4 — CID 115296041

IUPAC2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)c3ccncc3C2=O)ccc1Br
InChIInChI=1S/C14H7BrN2O4/c15-11-2-1-7(5-9(11)14(20)21)17-12(18)8-3-4-16-6-10(8)13(17)19/h1-6H,(H,20,21)
InChIKeyIEXNKTDNVJOXSF-UHFFFAOYSA-N
MW347.12 g/mol
LogP2.34
Rot. Bonds2

About 2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid

2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid (PubChem CID 115296041) has the molecular formula C14H7BrN2O4 and a molecular weight of 347.12 g/mol. Its IUPAC name is 2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid
PubChem CID115296041
Molecular FormulaC14H7BrN2O4
Molecular Weight347.12 g/mol
Exact Mass345.96
IUPAC Name2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)c3ccncc3C2=O)ccc1Br
InChIInChI=1S/C14H7BrN2O4/c15-11-2-1-7(5-9(11)14(20)21)17-12(18)8-3-4-16-6-10(8)13(17)19/h1-6H,(H,20,21)
InChIKeyIEXNKTDNVJOXSF-UHFFFAOYSA-N
XLogP2.34
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.12
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 115296034
2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 79767536
2-[3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)phenyl]acetic acid
CID 65345310
2-(4-chlorophenyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 710862
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-fluorobenzoic acid
CID 81498924
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-5-ethylthiophene-3-carboxylic acid
CID 63614503
2-(2-acetylphenyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 79671111
2-(4-bromonaphthalen-1-yl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 134087633
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile
CID 63303535
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid
CID 60998976

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
The IUPAC name of 2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid (CID 115296041) is 2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
The canonical SMILES for 2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid is O=C(O)c1cc(N2C(=O)c3ccncc3C2=O)ccc1Br.
What is the InChIKey of 2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
The InChIKey is IEXNKTDNVJOXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2O4/c15-11-2-1-7(5-9(11)14(20)21)17-12(18)8-3-4-16-6-10(8)13(17)19/h1-6H,(H,20,21).
What are the key properties of 2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid has a molecular weight of 347.12 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid is sourced from PubChem (CID 115296041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).