N-iodo-3-oxobutanamide;hydrochloride

C4H7ClINO2 — CID 175454185

IUPACN-iodo-3-oxobutanamide;hydrochloride
SMILESCC(=O)CC(=O)NI.Cl
InChIInChI=1S/C4H6INO2.ClH/c1-3(7)2-4(8)6-5;/h2H2,1H3,(H,6,8);1H
InChIKeySADIFIOALWFTGZ-UHFFFAOYSA-N
MW263.46 g/mol
LogP0.85
Rot. Bonds2

About N-iodo-3-oxobutanamide;hydrochloride

N-iodo-3-oxobutanamide;hydrochloride (PubChem CID 175454185) has the molecular formula C4H7ClINO2 and a molecular weight of 263.46 g/mol. Its IUPAC name is N-iodo-3-oxobutanamide;hydrochloride.

Molecular Properties

Compound NameN-iodo-3-oxobutanamide;hydrochloride
PubChem CID175454185
Molecular FormulaC4H7ClINO2
Molecular Weight263.46 g/mol
Exact Mass262.92
IUPAC NameN-iodo-3-oxobutanamide;hydrochloride
SMILESCC(=O)CC(=O)NI.Cl
InChIInChI=1S/C4H6INO2.ClH/c1-3(7)2-4(8)6-5;/h2H2,1H3,(H,6,8);1H
InChIKeySADIFIOALWFTGZ-UHFFFAOYSA-N
XLogP0.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.46
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

Lithium pentane-2,4-dione
CID 86735745
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
barium(2+);pentane-2,4-dione
CID 23298949
potassium pentane-2,4-dione
CID 19762724
CID 15855332
CID 15855332
nickel;pentane-2,4-dione
CID 158705791
silver pentane-2,4-dione
CID 21252539
CID 87579488
CID 87579488
butan-2-yl 3-(iodoamino)-3-oxopropanoate
CID 170253943

Frequently Asked Questions

What is the IUPAC name of N-iodo-3-oxobutanamide;hydrochloride?
The IUPAC name of N-iodo-3-oxobutanamide;hydrochloride (CID 175454185) is N-iodo-3-oxobutanamide;hydrochloride.
What is the SMILES notation for N-iodo-3-oxobutanamide;hydrochloride?
The canonical SMILES for N-iodo-3-oxobutanamide;hydrochloride is CC(=O)CC(=O)NI.Cl.
What is the InChIKey of N-iodo-3-oxobutanamide;hydrochloride?
The InChIKey is SADIFIOALWFTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6INO2.ClH/c1-3(7)2-4(8)6-5;/h2H2,1H3,(H,6,8);1H.
What are the key properties of N-iodo-3-oxobutanamide;hydrochloride?
N-iodo-3-oxobutanamide;hydrochloride has a molecular weight of 263.46 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-3-oxobutanamide;hydrochloride is sourced from PubChem (CID 175454185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).