3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid

C12H10N2O7 — CID 82771259

IUPAC3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid
SMILESO=C(O)CC(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H10N2O7/c15-7(4-10(16)17)5-13-9-2-1-6(14(20)21)3-8(9)11(18)12(13)19/h1-3,7,15H,4-5H2,(H,16,17)
InChIKeyFOBBVZYOXKBRTH-UHFFFAOYSA-N
MW294.22 g/mol
LogP-0.04
Rot. Bonds5

About 3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid

3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid (PubChem CID 82771259) has the molecular formula C12H10N2O7 and a molecular weight of 294.22 g/mol. Its IUPAC name is 3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid
PubChem CID82771259
Molecular FormulaC12H10N2O7
Molecular Weight294.22 g/mol
Exact Mass294.05
IUPAC Name3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid
SMILESO=C(O)CC(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H10N2O7/c15-7(4-10(16)17)5-13-9-2-1-6(14(20)21)3-8(9)11(18)12(13)19/h1-3,7,15H,4-5H2,(H,16,17)
InChIKeyFOBBVZYOXKBRTH-UHFFFAOYSA-N
XLogP-0.04
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
N-(2-hydroxyethyl)-2-(5-nitro-2,3-dioxoindol-1-yl)acetamide
CID 43509702
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
CID 2828271
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione
CID 103071868

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid (CID 82771259) is 3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid is O=C(O)CC(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid?
The InChIKey is FOBBVZYOXKBRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O7/c15-7(4-10(16)17)5-13-9-2-1-6(14(20)21)3-8(9)11(18)12(13)19/h1-3,7,15H,4-5H2,(H,16,17).
What are the key properties of 3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid?
3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid has a molecular weight of 294.22 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid is sourced from PubChem (CID 82771259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).