[2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide

C5H7BN3O2- — CID 20644740

IUPAC[2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide
SMILESCC(/N=C/B=O)C(=O)CN=[N-]
InChIInChI=1S/C5H7BN3O2/c1-4(8-3-6-11)5(10)2-9-7/h3-4H,2H2,1H3/q-1/b8-3+
InChIKeyCGBYPEVEOWHYDE-FPYGCLRLSA-N
MW151.94 g/mol
LogP0.04
Rot. Bonds5

About [2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide

[2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide (PubChem CID 20644740) has the molecular formula C5H7BN3O2- and a molecular weight of 151.94 g/mol. Its IUPAC name is [2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide.

Molecular Properties

Compound Name[2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide
PubChem CID20644740
Molecular FormulaC5H7BN3O2-
Molecular Weight151.94 g/mol
Exact Mass152.06
IUPAC Name[2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide
SMILESCC(/N=C/B=O)C(=O)CN=[N-]
InChIInChI=1S/C5H7BN3O2/c1-4(8-3-6-11)5(10)2-9-7/h3-4H,2H2,1H3/q-1/b8-3+
InChIKeyCGBYPEVEOWHYDE-FPYGCLRLSA-N
XLogP0.04
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.94
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-methyl-2-oxopentyl]iminoazanide
CID 140537043
2-oxopropyliminoazanide
CID 59937174
methyl 2-(oxoboranylmethylideneamino)butanoate
CID 59131865
4,4-dimethyl-2-(oxoboranylmethylideneamino)pentanoic acid
CID 20825454
N-methoxy-N,4-dimethyl-2-(oxoboranylmethylideneamino)pentanamide
CID 18341635
(E)-4,7-dihydroxydec-5-ene-3,8-dione
CID 139635405
acetic acid;2-methylbutane
CID 172862544
3-methylbutanamide;propanal
CID 145275365
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]diazenyl]acetate
CID 54481908
2-[[amino-(2-methylpropylamino)methylidene]amino]acetamide
CID 62364363
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid
CID 7335851
2,5-dimethylheptan-4-one
CID 12580686

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide?
The IUPAC name of [2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide (CID 20644740) is [2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide.
What is the SMILES notation for [2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide?
The canonical SMILES for [2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide is CC(/N=C/B=O)C(=O)CN=[N-].
What is the InChIKey of [2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide?
The InChIKey is CGBYPEVEOWHYDE-FPYGCLRLSA-N. The full InChI is InChI=1S/C5H7BN3O2/c1-4(8-3-6-11)5(10)2-9-7/h3-4H,2H2,1H3/q-1/b8-3+.
What are the key properties of [2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide?
[2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide has a molecular weight of 151.94 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(oxoboranylmethylideneamino)butyl]iminoazanide is sourced from PubChem (CID 20644740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).