but-2-ynamide;phosphoric acid

C4H8NO5P — CID 23341782

IUPACbut-2-ynamide;phosphoric acid
SMILESCC#CC(N)=O.O=P(O)(O)O
InChIInChI=1S/C4H5NO.H3O4P/c1-2-3-4(5)6;1-5(2,3)4/h1H3,(H2,5,6);(H3,1,2,3,4)
InChIKeyBITHOWCNERNFMI-UHFFFAOYSA-N
MW181.08 g/mol
LogP-1.43
Rot. Bonds

About but-2-ynamide;phosphoric acid

but-2-ynamide;phosphoric acid (PubChem CID 23341782) has the molecular formula C4H8NO5P and a molecular weight of 181.08 g/mol. Its IUPAC name is but-2-ynamide;phosphoric acid.

Molecular Properties

Compound Namebut-2-ynamide;phosphoric acid
PubChem CID23341782
Molecular FormulaC4H8NO5P
Molecular Weight181.08 g/mol
Exact Mass181.01
IUPAC Namebut-2-ynamide;phosphoric acid
SMILESCC#CC(N)=O.O=P(O)(O)O
InChIInChI=1S/C4H5NO.H3O4P/c1-2-3-4(5)6;1-5(2,3)4/h1H3,(H2,5,6);(H3,1,2,3,4)
InChIKeyBITHOWCNERNFMI-UHFFFAOYSA-N
XLogP-1.43
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.08
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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cyanamide;phosphoric acid;urea
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phosphoric acid;propanamide
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bis(2-methylprop-2-enamide);phosphoric acid
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2,3-dimethylhept-2-en-5-yn-4-one
CID 10419236
sodium;hydride;phosphono carbamate
CID 173413043
methanol;phosphoric acid;propan-2-one
CID 134563724
CID 162132831
CID 162132831
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Frequently Asked Questions

What is the IUPAC name of but-2-ynamide;phosphoric acid?
The IUPAC name of but-2-ynamide;phosphoric acid (CID 23341782) is but-2-ynamide;phosphoric acid.
What is the SMILES notation for but-2-ynamide;phosphoric acid?
The canonical SMILES for but-2-ynamide;phosphoric acid is CC#CC(N)=O.O=P(O)(O)O.
What is the InChIKey of but-2-ynamide;phosphoric acid?
The InChIKey is BITHOWCNERNFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO.H3O4P/c1-2-3-4(5)6;1-5(2,3)4/h1H3,(H2,5,6);(H3,1,2,3,4).
What are the key properties of but-2-ynamide;phosphoric acid?
but-2-ynamide;phosphoric acid has a molecular weight of 181.08 g/mol, XLogP of -1.43, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynamide;phosphoric acid is sourced from PubChem (CID 23341782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).