N-prop-2-ynylprop-2-ynamide

C6H5NO — CID 10701796

IUPACN-prop-2-ynylprop-2-ynamide
SMILESC#CCNC(=O)C#C
InChIInChI=1S/C6H5NO/c1-3-5-7-6(8)4-2/h1-2H,5H2,(H,7,8)
InChIKeyIJBRZAUIAANDGQ-UHFFFAOYSA-N
MW107.11 g/mol
LogP-0.63
Rot. Bonds1

About N-prop-2-ynylprop-2-ynamide

N-prop-2-ynylprop-2-ynamide (PubChem CID 10701796) has the molecular formula C6H5NO and a molecular weight of 107.11 g/mol. Its IUPAC name is N-prop-2-ynylprop-2-ynamide.

Molecular Properties

Compound NameN-prop-2-ynylprop-2-ynamide
PubChem CID10701796
Molecular FormulaC6H5NO
Molecular Weight107.11 g/mol
Exact Mass107.04
IUPAC NameN-prop-2-ynylprop-2-ynamide
SMILESC#CCNC(=O)C#C
InChIInChI=1S/C6H5NO/c1-3-5-7-6(8)4-2/h1-2H,5H2,(H,7,8)
InChIKeyIJBRZAUIAANDGQ-UHFFFAOYSA-N
XLogP-0.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.11
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-prop-2-ynylprop-2-ynamide?
The IUPAC name of N-prop-2-ynylprop-2-ynamide (CID 10701796) is N-prop-2-ynylprop-2-ynamide.
What is the SMILES notation for N-prop-2-ynylprop-2-ynamide?
The canonical SMILES for N-prop-2-ynylprop-2-ynamide is C#CCNC(=O)C#C.
What is the InChIKey of N-prop-2-ynylprop-2-ynamide?
The InChIKey is IJBRZAUIAANDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO/c1-3-5-7-6(8)4-2/h1-2H,5H2,(H,7,8).
What are the key properties of N-prop-2-ynylprop-2-ynamide?
N-prop-2-ynylprop-2-ynamide has a molecular weight of 107.11 g/mol, XLogP of -0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynylprop-2-ynamide is sourced from PubChem (CID 10701796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).