prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate

C9H11NO3 — CID 139567548

IUPACprop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC#CCOC(=O)C(=O)N(C)CC=C
InChIInChI=1S/C9H11NO3/c1-4-6-10(3)8(11)9(12)13-7-5-2/h2,4H,1,6-7H2,3H3
InChIKeyRQSFEBNYCAGABO-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.19
Rot. Bonds3

About prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate

prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate (PubChem CID 139567548) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
PubChem CID139567548
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameprop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC#CCOC(=O)C(=O)N(C)CC=C
InChIInChI=1S/C9H11NO3/c1-4-6-10(3)8(11)9(12)13-7-5-2/h2,4H,1,6-7H2,3H3
InChIKeyRQSFEBNYCAGABO-UHFFFAOYSA-N
XLogP-0.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 3412735
CID 3412735
CID 1600802
CID 1600802
CID 139567589
CID 139567589
CID 139567630
CID 139567630
CID 139567638
CID 139567638
CID 139567673
CID 139567673
CID 139567680
CID 139567680
CID 139567681
CID 139567681
CID 139567701
CID 139567701
CID 139567703
CID 139567703
CID 139567731
CID 139567731
CID 139567732
CID 139567732

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate?
The IUPAC name of prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate (CID 139567548) is prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate.
What is the SMILES notation for prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate?
The canonical SMILES for prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate is C#CCOC(=O)C(=O)N(C)CC=C.
What is the InChIKey of prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate?
The InChIKey is RQSFEBNYCAGABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-4-6-10(3)8(11)9(12)13-7-5-2/h2,4H,1,6-7H2,3H3.
What are the key properties of prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate?
prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate has a molecular weight of 181.19 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).