2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid

C10H8F2N2O3 — CID 171497653

IUPAC2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid
SMILESO=C(O)CN1Cc2c(ccc(F)c2F)NC1=O
InChIInChI=1S/C10H8F2N2O3/c11-6-1-2-7-5(9(6)12)3-14(4-8(15)16)10(17)13-7/h1-2H,3-4H2,(H,13,17)(H,15,16)
InChIKeyAOPMIAREVWHLGH-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.40
Rot. Bonds2

About 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid

2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid (PubChem CID 171497653) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid
PubChem CID171497653
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Name2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid
SMILESO=C(O)CN1Cc2c(ccc(F)c2F)NC1=O
InChIInChI=1S/C10H8F2N2O3/c11-6-1-2-7-5(9(6)12)3-14(4-8(15)16)10(17)13-7/h1-2H,3-4H2,(H,13,17)(H,15,16)
InChIKeyAOPMIAREVWHLGH-UHFFFAOYSA-N
XLogP1.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid?
The IUPAC name of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid (CID 171497653) is 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid.
What is the SMILES notation for 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid?
The canonical SMILES for 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid is O=C(O)CN1Cc2c(ccc(F)c2F)NC1=O.
What is the InChIKey of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid?
The InChIKey is AOPMIAREVWHLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c11-6-1-2-7-5(9(6)12)3-14(4-8(15)16)10(17)13-7/h1-2H,3-4H2,(H,13,17)(H,15,16).
What are the key properties of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid?
2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid has a molecular weight of 242.18 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid is sourced from PubChem (CID 171497653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).