acetonitrile;azane;formyl acetate

C5H10N2O3 — CID 174795258

IUPACacetonitrile;azane;formyl acetate
SMILESCC#N.CC(=O)OC=O.N
InChIInChI=1S/C3H4O3.C2H3N.H3N/c1-3(5)6-2-4;1-2-3;/h2H,1H3;1H3;1H3
InChIKeyKSLHJIPVWMVBSW-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.40
Rot. Bonds1

About acetonitrile;azane;formyl acetate

acetonitrile;azane;formyl acetate (PubChem CID 174795258) has the molecular formula C5H10N2O3 and a molecular weight of 146.15 g/mol. Its IUPAC name is acetonitrile;azane;formyl acetate.

Molecular Properties

Compound Nameacetonitrile;azane;formyl acetate
PubChem CID174795258
Molecular FormulaC5H10N2O3
Molecular Weight146.15 g/mol
Exact Mass146.07
IUPAC Nameacetonitrile;azane;formyl acetate
SMILESCC#N.CC(=O)OC=O.N
InChIInChI=1S/C3H4O3.C2H3N.H3N/c1-3(5)6-2-4;1-2-3;/h2H,1H3;1H3;1H3
InChIKeyKSLHJIPVWMVBSW-UHFFFAOYSA-N
XLogP0.40
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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azane;formyl acetate
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acetonitrile;methyl acetate
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bis(acetonitrile);bis(propan-2-one)
CID 163880321
ethenyl acetate;oxalonitrile
CID 174923759
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octadecakis(acetonitrile);formic acid
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CID 91497760
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CID 87702978

Frequently Asked Questions

What is the IUPAC name of acetonitrile;azane;formyl acetate?
The IUPAC name of acetonitrile;azane;formyl acetate (CID 174795258) is acetonitrile;azane;formyl acetate.
What is the SMILES notation for acetonitrile;azane;formyl acetate?
The canonical SMILES for acetonitrile;azane;formyl acetate is CC#N.CC(=O)OC=O.N.
What is the InChIKey of acetonitrile;azane;formyl acetate?
The InChIKey is KSLHJIPVWMVBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3.C2H3N.H3N/c1-3(5)6-2-4;1-2-3;/h2H,1H3;1H3;1H3.
What are the key properties of acetonitrile;azane;formyl acetate?
acetonitrile;azane;formyl acetate has a molecular weight of 146.15 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;azane;formyl acetate is sourced from PubChem (CID 174795258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).