N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide

C9H13N3O3 — CID 174364038

IUPACN'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide
SMILESNC(=O)C(=O)NC/C=C/C(=O)NC1CC1
InChIInChI=1S/C9H13N3O3/c10-8(14)9(15)11-5-1-2-7(13)12-6-3-4-6/h1-2,6H,3-5H2,(H2,10,14)(H,11,15)(H,12,13)/b2-1+
InChIKeyZITQSZRQQBKGFL-OWOJBTEDSA-N
MW211.22 g/mol
LogP-1.58
Rot. Bonds4

About N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide

N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide (PubChem CID 174364038) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide
PubChem CID174364038
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC NameN'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide
SMILESNC(=O)C(=O)NC/C=C/C(=O)NC1CC1
InChIInChI=1S/C9H13N3O3/c10-8(14)9(15)11-5-1-2-7(13)12-6-3-4-6/h1-2,6H,3-5H2,(H2,10,14)(H,11,15)(H,12,13)/b2-1+
InChIKeyZITQSZRQQBKGFL-OWOJBTEDSA-N
XLogP-1.58
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide?
The IUPAC name of N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide (CID 174364038) is N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide.
What is the SMILES notation for N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide?
The canonical SMILES for N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide is NC(=O)C(=O)NC/C=C/C(=O)NC1CC1.
What is the InChIKey of N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide?
The InChIKey is ZITQSZRQQBKGFL-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H13N3O3/c10-8(14)9(15)11-5-1-2-7(13)12-6-3-4-6/h1-2,6H,3-5H2,(H2,10,14)(H,11,15)(H,12,13)/b2-1+.
What are the key properties of N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide?
N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide has a molecular weight of 211.22 g/mol, XLogP of -1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-4-(cyclopropylamino)-4-oxobut-2-enyl]oxamide is sourced from PubChem (CID 174364038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).