sodium;3-amino-1-phenylbut-2-en-1-one;hydride

C10H12NNaO — CID 173426072

IUPACsodium;3-amino-1-phenylbut-2-en-1-one;hydride
SMILESCC(N)=CC(=O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C10H11NO.Na.H/c1-8(11)7-10(12)9-5-3-2-4-6-9;;/h2-7H,11H2,1H3;;/q;+1;-1
InChIKeyURJLEBHYVGRTQY-UHFFFAOYSA-N
MW185.20 g/mol
LogP-1.15
Rot. Bonds2

About sodium;3-amino-1-phenylbut-2-en-1-one;hydride

sodium;3-amino-1-phenylbut-2-en-1-one;hydride (PubChem CID 173426072) has the molecular formula C10H12NNaO and a molecular weight of 185.20 g/mol. Its IUPAC name is sodium;3-amino-1-phenylbut-2-en-1-one;hydride.

Molecular Properties

Compound Namesodium;3-amino-1-phenylbut-2-en-1-one;hydride
PubChem CID173426072
Molecular FormulaC10H12NNaO
Molecular Weight185.20 g/mol
Exact Mass185.08
IUPAC Namesodium;3-amino-1-phenylbut-2-en-1-one;hydride
SMILESCC(N)=CC(=O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C10H11NO.Na.H/c1-8(11)7-10(12)9-5-3-2-4-6-9;;/h2-7H,11H2,1H3;;/q;+1;-1
InChIKeyURJLEBHYVGRTQY-UHFFFAOYSA-N
XLogP-1.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-amino-1,3-diphenylprop-2-en-1-one;hydride
CID 173426238
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
carbon monoxide;(Z)-3-hydroxy-1-phenylbut-2-en-1-one;rhodium
CID 135473696
(E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
CID 11019632
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086
2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)
CID 173291657
3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one
CID 67682583

Frequently Asked Questions

What is the IUPAC name of sodium;3-amino-1-phenylbut-2-en-1-one;hydride?
The IUPAC name of sodium;3-amino-1-phenylbut-2-en-1-one;hydride (CID 173426072) is sodium;3-amino-1-phenylbut-2-en-1-one;hydride.
What is the SMILES notation for sodium;3-amino-1-phenylbut-2-en-1-one;hydride?
The canonical SMILES for sodium;3-amino-1-phenylbut-2-en-1-one;hydride is CC(N)=CC(=O)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;3-amino-1-phenylbut-2-en-1-one;hydride?
The InChIKey is URJLEBHYVGRTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.Na.H/c1-8(11)7-10(12)9-5-3-2-4-6-9;;/h2-7H,11H2,1H3;;/q;+1;-1.
What are the key properties of sodium;3-amino-1-phenylbut-2-en-1-one;hydride?
sodium;3-amino-1-phenylbut-2-en-1-one;hydride has a molecular weight of 185.20 g/mol, XLogP of -1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-amino-1-phenylbut-2-en-1-one;hydride is sourced from PubChem (CID 173426072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).