N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide

C12H8N4O4 — CID 43316088

IUPACN-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide
SMILESN#CCNC(=O)C(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C12H8N4O4/c13-3-4-14-11(19)12(20)15-6-1-2-7-8(5-6)10(18)16-9(7)17/h1-2,5H,4H2,(H,14,19)(H,15,20)(H,16,17,18)
InChIKeyLFVFEPPZMWKTDX-UHFFFAOYSA-N
MW272.22 g/mol
LogP-0.85
Rot. Bonds2

About N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide

N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide (PubChem CID 43316088) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide
PubChem CID43316088
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC NameN-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide
SMILESN#CCNC(=O)C(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C12H8N4O4/c13-3-4-14-11(19)12(20)15-6-1-2-7-8(5-6)10(18)16-9(7)17/h1-2,5H,4H2,(H,14,19)(H,15,20)(H,16,17,18)
InChIKeyLFVFEPPZMWKTDX-UHFFFAOYSA-N
XLogP-0.85
TPSA128.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-N'-(3,4-dichlorophenyl)oxamide
CID 43315781
N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
CID 43315681
N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide
CID 107621880
N-(cyanomethyl)-N'-(3-methoxyphenyl)oxamide
CID 43315934
N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide
CID 43315997
N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide
CID 62811653
N-(cyanomethyl)-N'-quinolin-6-yloxamide
CID 62634263
N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide
CID 79767470
1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096392
(2S)-2-amino-N-(1,3-dioxoisoindol-5-yl)-3-methylpentanamide
CID 61174389
N-(1,3-dioxoisoindol-5-yl)-3,4,5-trimethoxybenzamide
CID 2230182
N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide
CID 68690731

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide?
The IUPAC name of N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide (CID 43316088) is N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide is N#CCNC(=O)C(=O)Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide?
The InChIKey is LFVFEPPZMWKTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c13-3-4-14-11(19)12(20)15-6-1-2-7-8(5-6)10(18)16-9(7)17/h1-2,5H,4H2,(H,14,19)(H,15,20)(H,16,17,18).
What are the key properties of N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide?
N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide has a molecular weight of 272.22 g/mol, XLogP of -0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide is sourced from PubChem (CID 43316088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).