N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide

C9H13NO3 — CID 126991935

IUPACN-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCC1(C)OCCO1
InChIInChI=1S/C9H13NO3/c1-3-4-8(11)10-7-9(2)12-5-6-13-9/h5-7H2,1-2H3,(H,10,11)
InChIKeyCYCFAPMGEVBIKK-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.11
Rot. Bonds2

About N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide

N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide (PubChem CID 126991935) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide
PubChem CID126991935
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC NameN-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCC1(C)OCCO1
InChIInChI=1S/C9H13NO3/c1-3-4-8(11)10-7-9(2)12-5-6-13-9/h5-7H2,1-2H3,(H,10,11)
InChIKeyCYCFAPMGEVBIKK-UHFFFAOYSA-N
XLogP-0.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide?
The IUPAC name of N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide (CID 126991935) is N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide.
What is the SMILES notation for N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide?
The canonical SMILES for N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide is CC#CC(=O)NCC1(C)OCCO1.
What is the InChIKey of N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide?
The InChIKey is CYCFAPMGEVBIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-8(11)10-7-9(2)12-5-6-13-9/h5-7H2,1-2H3,(H,10,11).
What are the key properties of N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide?
N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide has a molecular weight of 183.21 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-dioxolan-2-yl)methyl]but-2-ynamide is sourced from PubChem (CID 126991935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).