2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid

C11H12N2O3 — CID 117272901

IUPAC2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid
SMILESCN1NC(CC(=O)O)=C2C=CC=CC2C1=O
InChIInChI=1S/C11H12N2O3/c1-13-11(16)8-5-3-2-4-7(8)9(12-13)6-10(14)15/h2-5,8,12H,6H2,1H3,(H,14,15)
InChIKeyVDKUTVMVJLMRNP-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.43
Rot. Bonds2

About 2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid

2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid (PubChem CID 117272901) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid
PubChem CID117272901
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid
SMILESCN1NC(CC(=O)O)=C2C=CC=CC2C1=O
InChIInChI=1S/C11H12N2O3/c1-13-11(16)8-5-3-2-4-7(8)9(12-13)6-10(14)15/h2-5,8,12H,6H2,1H3,(H,14,15)
InChIKeyVDKUTVMVJLMRNP-UHFFFAOYSA-N
XLogP0.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid
CID 117272902
3-(3-oxo-3aH-indazol-2-yl)propanoic acid
CID 78198745
methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
CID 73255473
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
3-(2-chloroethyl)-4aH-quinazoline-2,4-dione
CID 71650918
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4aH-quinazoline-2,4-dione
CID 24871281
2-[(4-oxo-4aH-quinazolin-2-yl)methoxy]acetic acid
CID 74456136
4-methyl-8aH-phthalazin-1-one
CID 57273587
ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate
CID 71650539
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(2-methoxyethyl)propanamide
CID 78328124
2-(1-methyl-6-oxopyrimidin-5-yl)acetic acid
CID 83873702
methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate
CID 78351305

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid?
The IUPAC name of 2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid (CID 117272901) is 2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid is CN1NC(CC(=O)O)=C2C=CC=CC2C1=O.
What is the InChIKey of 2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid?
The InChIKey is VDKUTVMVJLMRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-13-11(16)8-5-3-2-4-7(8)9(12-13)6-10(14)15/h2-5,8,12H,6H2,1H3,(H,14,15).
What are the key properties of 2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid?
2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid has a molecular weight of 220.23 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid is sourced from PubChem (CID 117272901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).