butane;phosphoric acid;prop-2-enamide

C7H18NO5P — CID 159316874

IUPACbutane;phosphoric acid;prop-2-enamide
SMILESC=CC(N)=O.CCCC.O=P(O)(O)O
InChIInChI=1S/C4H10.C3H5NO.H3O4P/c1-3-4-2;1-2-3(4)5;1-5(2,3)4/h3-4H2,1-2H3;2H,1H2,(H2,4,5);(H3,1,2,3,4)
InChIKeyLDGCACGLZOCRKW-UHFFFAOYSA-N
MW227.20 g/mol
LogP0.54
Rot. Bonds2

About butane;phosphoric acid;prop-2-enamide

butane;phosphoric acid;prop-2-enamide (PubChem CID 159316874) has the molecular formula C7H18NO5P and a molecular weight of 227.20 g/mol. Its IUPAC name is butane;phosphoric acid;prop-2-enamide.

Molecular Properties

Compound Namebutane;phosphoric acid;prop-2-enamide
PubChem CID159316874
Molecular FormulaC7H18NO5P
Molecular Weight227.20 g/mol
Exact Mass227.09
IUPAC Namebutane;phosphoric acid;prop-2-enamide
SMILESC=CC(N)=O.CCCC.O=P(O)(O)O
InChIInChI=1S/C4H10.C3H5NO.H3O4P/c1-3-4-2;1-2-3(4)5;1-5(2,3)4/h3-4H2,1-2H3;2H,1H2,(H2,4,5);(H3,1,2,3,4)
InChIKeyLDGCACGLZOCRKW-UHFFFAOYSA-N
XLogP0.54
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phosphoric acid;bis(prop-2-enamide)
CID 175358091
pentane;prop-2-enamide
CID 139391622
CID 172708986
CID 172708986
ethenylphosphonic acid;prop-2-enamide
CID 18401329
phosphono dihydrogen phosphate;prop-2-enamide
CID 174924052
prop-2-enamide;tetraethylazanium
CID 160757497
methanamine;prop-2-enamide;hydrate
CID 174696935
acetamide;prop-2-enamide
CID 158566181
N,N-dimethylpropan-1-amine;bis(prop-2-enamide)
CID 158610265
CID 161294339
CID 161294339
prop-2-enamide iodide
CID 19796963
prop-2-enamide;ruthenium
CID 90254548

Frequently Asked Questions

What is the IUPAC name of butane;phosphoric acid;prop-2-enamide?
The IUPAC name of butane;phosphoric acid;prop-2-enamide (CID 159316874) is butane;phosphoric acid;prop-2-enamide.
What is the SMILES notation for butane;phosphoric acid;prop-2-enamide?
The canonical SMILES for butane;phosphoric acid;prop-2-enamide is C=CC(N)=O.CCCC.O=P(O)(O)O.
What is the InChIKey of butane;phosphoric acid;prop-2-enamide?
The InChIKey is LDGCACGLZOCRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H5NO.H3O4P/c1-3-4-2;1-2-3(4)5;1-5(2,3)4/h3-4H2,1-2H3;2H,1H2,(H2,4,5);(H3,1,2,3,4).
What are the key properties of butane;phosphoric acid;prop-2-enamide?
butane;phosphoric acid;prop-2-enamide has a molecular weight of 227.20 g/mol, XLogP of 0.54, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;phosphoric acid;prop-2-enamide is sourced from PubChem (CID 159316874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).