2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid

C13H12N2O4 — CID 117404420

IUPAC2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H12N2O4/c16-10(17)6-13(3-4-13)7-1-2-8-9(5-7)15-12(19)11(18)14-8/h1-2,5H,3-4,6H2,(H,14,18)(H,15,19)(H,16,17)
InChIKeyCOXUHWMGOFDBHK-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.72
Rot. Bonds3

About 2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid

2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid (PubChem CID 117404420) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid
PubChem CID117404420
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C13H12N2O4/c16-10(17)6-13(3-4-13)7-1-2-8-9(5-7)15-12(19)11(18)14-8/h1-2,5H,3-4,6H2,(H,14,18)(H,15,19)(H,16,17)
InChIKeyCOXUHWMGOFDBHK-UHFFFAOYSA-N
XLogP0.72
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684
2-[1-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107682
2-[1-(2H-benzotriazol-5-yl)cyclopropyl]acetic acid
CID 84785166
2-[1-(4-bromo-3-methylphenyl)cyclopropyl]acetic acid
CID 84808527
2-[1-(3-chloro-4-fluorophenyl)cyclopropyl]acetic acid
CID 82391155
2-[1-(3,4-dihydro-1H-isochromen-7-yl)cyclopropyl]acetic acid
CID 84795332
2-[1-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)cyclopropyl]acetic acid
CID 117396653
2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117491421
2-[1-[3-bromo-4-(fluoromethyl)phenyl]cyclopropyl]acetic acid
CID 84813903
ethane;2-[1-(3-methylphenyl)cyclopropyl]acetic acid
CID 170751280
3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-3-oxopropanoic acid
CID 62231775
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid (CID 117404420) is 2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid is O=C(O)CC1(c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1.
What is the InChIKey of 2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid?
The InChIKey is COXUHWMGOFDBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-10(17)6-13(3-4-13)7-1-2-8-9(5-7)15-12(19)11(18)14-8/h1-2,5H,3-4,6H2,(H,14,18)(H,15,19)(H,16,17).
What are the key properties of 2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid?
2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid has a molecular weight of 260.25 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117404420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).