propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate

C12H13N3O4 — CID 116653958

IUPACpropan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate
SMILESCC(C)OC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C12H13N3O4/c1-6(2)19-12(18)13-8-5-3-4-7-9(8)11(17)15-14-10(7)16/h3-6H,1-2H3,(H,13,18)(H,14,16)(H,15,17)
InChIKeyPZYPZHNODPNCCG-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.17
Rot. Bonds2

About propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate

propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate (PubChem CID 116653958) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate
PubChem CID116653958
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Namepropan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate
SMILESCC(C)OC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C12H13N3O4/c1-6(2)19-12(18)13-8-5-3-4-7-9(8)11(17)15-14-10(7)16/h3-6H,1-2H3,(H,13,18)(H,14,16)(H,15,17)
InChIKeyPZYPZHNODPNCCG-UHFFFAOYSA-N
XLogP1.17
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-(methylamino)propanamide
CID 62639645
5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione
CID 11586922
5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione
CID 43201114
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-naphthalen-1-ylurea
CID 27190754
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea
CID 110749128
5-[1-(2-hydroxyphenyl)ethylamino]-2,3-dihydrophthalazine-1,4-dione
CID 43824684
5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
CID 11521306
propan-2-yl N-(2-methoxyphenyl)carbamate
CID 5047637
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-(2-methoxyphenoxy)acetamide
CID 110734424
5-[1-(3-hydroxyphenyl)ethylamino]-2,3-dihydrophthalazine-1,4-dione
CID 43824689
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-(4-fluorophenoxy)acetamide
CID 110734458
4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 60651857

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate?
The IUPAC name of propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate (CID 116653958) is propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate.
What is the SMILES notation for propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate?
The canonical SMILES for propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate is CC(C)OC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate?
The InChIKey is PZYPZHNODPNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-6(2)19-12(18)13-8-5-3-4-7-9(8)11(17)15-14-10(7)16/h3-6H,1-2H3,(H,13,18)(H,14,16)(H,15,17).
What are the key properties of propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate?
propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate has a molecular weight of 263.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamate is sourced from PubChem (CID 116653958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).