3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C12H10N4O5 — CID 2629330

IUPAC3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESNC(=O)NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C12H10N4O5/c13-12(21)14-8(17)5-16-10(18)7-4-2-1-3-6(7)9(15-16)11(19)20/h1-4H,5H2,(H,19,20)(H3,13,14,17,21)
InChIKeyAKBGQUSZJMHFAE-UHFFFAOYSA-N
MW290.24 g/mol
LogP-0.71
Rot. Bonds3

About 3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2629330) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2629330
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESNC(=O)NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C12H10N4O5/c13-12(21)14-8(17)5-16-10(18)7-4-2-1-3-6(7)9(15-16)11(19)20/h1-4H,5H2,(H,19,20)(H3,13,14,17,21)
InChIKeyAKBGQUSZJMHFAE-UHFFFAOYSA-N
XLogP-0.71
TPSA144.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 43565121
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689558
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
3-[2-(2-methylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611098
3-[2-(2-carbamoylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9399186
3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611031

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2629330) is 3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is NC(=O)NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is AKBGQUSZJMHFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c13-12(21)14-8(17)5-16-10(18)7-4-2-1-3-6(7)9(15-16)11(19)20/h1-4H,5H2,(H,19,20)(H3,13,14,17,21).
What are the key properties of 3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of -0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2629330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).