5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione

C9H9N3O3 — CID 11521306

IUPAC5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2c(NCO)cccc12
InChIInChI=1S/C9H9N3O3/c13-4-10-6-3-1-2-5-7(6)9(15)12-11-8(5)14/h1-3,10,13H,4H2,(H,11,14)(H,12,15)
InChIKeySYKSAWIDJUUFQD-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.42
Rot. Bonds2

About 5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione

5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione (PubChem CID 11521306) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
PubChem CID11521306
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2c(NCO)cccc12
InChIInChI=1S/C9H9N3O3/c13-4-10-6-3-1-2-5-7(6)9(15)12-11-8(5)14/h1-3,10,13H,4H2,(H,11,14)(H,12,15)
InChIKeySYKSAWIDJUUFQD-UHFFFAOYSA-N
XLogP-0.42
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione
CID 81412198
5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione
CID 11586922
(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid
CID 102281368
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-naphthalen-1-ylurea
CID 27190754
5-(1,3-thiazol-5-ylmethylamino)-2,3-dihydrophthalazine-1,4-dione
CID 55110287
5-(thiadiazol-4-ylmethylamino)-2,3-dihydrophthalazine-1,4-dione
CID 43663890
4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 60651857
4-amino-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 24709508
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide
CID 21449705
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea
CID 110749128
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)propane-1-sulfonamide
CID 64592343
5-(propoxyamino)-2,3-dihydrophthalazine-1,4-dione
CID 11557718

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione (CID 11521306) is 5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione is O=c1[nH][nH]c(=O)c2c(NCO)cccc12.
What is the InChIKey of 5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is SYKSAWIDJUUFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c13-4-10-6-3-1-2-5-7(6)9(15)12-11-8(5)14/h1-3,10,13H,4H2,(H,11,14)(H,12,15).
What are the key properties of 5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione?
5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 207.19 g/mol, XLogP of -0.42, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 11521306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).