alumanyl acetate;isocyanic acid

C4H7AlN2O4 — CID 175034447

IUPACalumanyl acetate;isocyanic acid
SMILESCC(=O)O[AlH2].N=C=O.N=C=O
InChIInChI=1S/C2H4O2.2CHNO.Al.2H/c1-2(3)4;2*2-1-3;;;/h1H3,(H,3,4);2*2H;;;/q;;;+1;;/p-1
InChIKeyNYJXAGXPUYPBDU-UHFFFAOYSA-M
MW174.09 g/mol
LogP-1.10
Rot. Bonds

About alumanyl acetate;isocyanic acid

alumanyl acetate;isocyanic acid (PubChem CID 175034447) has the molecular formula C4H7AlN2O4 and a molecular weight of 174.09 g/mol. Its IUPAC name is alumanyl acetate;isocyanic acid.

Molecular Properties

Compound Namealumanyl acetate;isocyanic acid
PubChem CID175034447
Molecular FormulaC4H7AlN2O4
Molecular Weight174.09 g/mol
Exact Mass174.02
IUPAC Namealumanyl acetate;isocyanic acid
SMILESCC(=O)O[AlH2].N=C=O.N=C=O
InChIInChI=1S/C2H4O2.2CHNO.Al.2H/c1-2(3)4;2*2-1-3;;;/h1H3,(H,3,4);2*2H;;;/q;;;+1;;/p-1
InChIKeyNYJXAGXPUYPBDU-UHFFFAOYSA-M
XLogP-1.10
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.09
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

acetic acid;alumanyl acetate
CID 174439489
isocyanic acid;methanol;silane
CID 173152915
isocyanic acid;prop-1-en-2-yloxysilane
CID 174904622
alumanyl acetate;methane;pyridine
CID 174839207
2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one
CID 175029002
fluoromethane;isocyanic acid
CID 174867552
ethane;isocyanic acid;trihydrate
CID 174647363
2-fluoropropane;isocyanic acid
CID 175283113
dicalcium;acetyl acetate;hydride
CID 174404063
isocyanic acid;methoxysilane
CID 174614170
isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate
CID 88642977
CID 87228309
CID 87228309

Frequently Asked Questions

What is the IUPAC name of alumanyl acetate;isocyanic acid?
The IUPAC name of alumanyl acetate;isocyanic acid (CID 175034447) is alumanyl acetate;isocyanic acid.
What is the SMILES notation for alumanyl acetate;isocyanic acid?
The canonical SMILES for alumanyl acetate;isocyanic acid is CC(=O)O[AlH2].N=C=O.N=C=O.
What is the InChIKey of alumanyl acetate;isocyanic acid?
The InChIKey is NYJXAGXPUYPBDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4O2.2CHNO.Al.2H/c1-2(3)4;2*2-1-3;;;/h1H3,(H,3,4);2*2H;;;/q;;;+1;;/p-1.
What are the key properties of alumanyl acetate;isocyanic acid?
alumanyl acetate;isocyanic acid has a molecular weight of 174.09 g/mol, XLogP of -1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for alumanyl acetate;isocyanic acid is sourced from PubChem (CID 175034447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).