2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid

C10H7BrN2O3 — CID 163323332

IUPAC2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid
SMILESO=C(O)Cc1n[nH]c2cc(Br)ccc2c1=O
InChIInChI=1S/C10H7BrN2O3/c11-5-1-2-6-7(3-5)12-13-8(10(6)16)4-9(14)15/h1-3H,4H2,(H,12,16)(H,14,15)
InChIKeyAFLUOUVEHMEZCI-UHFFFAOYSA-N
MW283.08 g/mol
LogP1.31
Rot. Bonds2

About 2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid

2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid (PubChem CID 163323332) has the molecular formula C10H7BrN2O3 and a molecular weight of 283.08 g/mol. Its IUPAC name is 2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid
PubChem CID163323332
Molecular FormulaC10H7BrN2O3
Molecular Weight283.08 g/mol
Exact Mass281.96
IUPAC Name2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid
SMILESO=C(O)Cc1n[nH]c2cc(Br)ccc2c1=O
InChIInChI=1S/C10H7BrN2O3/c11-5-1-2-6-7(3-5)12-13-8(10(6)16)4-9(14)15/h1-3H,4H2,(H,12,16)(H,14,15)
InChIKeyAFLUOUVEHMEZCI-UHFFFAOYSA-N
XLogP1.31
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid?
The IUPAC name of 2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid (CID 163323332) is 2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid.
What is the SMILES notation for 2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid?
The canonical SMILES for 2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid is O=C(O)Cc1n[nH]c2cc(Br)ccc2c1=O.
What is the InChIKey of 2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid?
The InChIKey is AFLUOUVEHMEZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3/c11-5-1-2-6-7(3-5)12-13-8(10(6)16)4-9(14)15/h1-3H,4H2,(H,12,16)(H,14,15).
What are the key properties of 2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid?
2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid has a molecular weight of 283.08 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-4-oxo-1H-cinnolin-3-yl)acetic acid is sourced from PubChem (CID 163323332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).