acetaldehyde;methanamine;1-methyliminopropan-2-one

C7H16N2O2 — CID 91610156

IUPACacetaldehyde;methanamine;1-methyliminopropan-2-one
SMILESC/N=C/C(C)=O.CC=O.CN
InChIInChI=1S/C4H7NO.C2H4O.CH5N/c1-4(6)3-5-2;1-2-3;1-2/h3H,1-2H3;2H,1H3;2H2,1H3/b5-3+;;
InChIKeyXIVUGDCCBVLSKD-RQCPZROWSA-N
MW160.22 g/mol
LogP0.06
Rot. Bonds1

About acetaldehyde;methanamine;1-methyliminopropan-2-one

acetaldehyde;methanamine;1-methyliminopropan-2-one (PubChem CID 91610156) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is acetaldehyde;methanamine;1-methyliminopropan-2-one.

Molecular Properties

Compound Nameacetaldehyde;methanamine;1-methyliminopropan-2-one
PubChem CID91610156
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Nameacetaldehyde;methanamine;1-methyliminopropan-2-one
SMILESC/N=C/C(C)=O.CC=O.CN
InChIInChI=1S/C4H7NO.C2H4O.CH5N/c1-4(6)3-5-2;1-2-3;1-2/h3H,1-2H3;2H,1H3;2H2,1H3/b5-3+;;
InChIKeyXIVUGDCCBVLSKD-RQCPZROWSA-N
XLogP0.06
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;methanamine;1-methyliminopropan-2-one?
The IUPAC name of acetaldehyde;methanamine;1-methyliminopropan-2-one (CID 91610156) is acetaldehyde;methanamine;1-methyliminopropan-2-one.
What is the SMILES notation for acetaldehyde;methanamine;1-methyliminopropan-2-one?
The canonical SMILES for acetaldehyde;methanamine;1-methyliminopropan-2-one is C/N=C/C(C)=O.CC=O.CN.
What is the InChIKey of acetaldehyde;methanamine;1-methyliminopropan-2-one?
The InChIKey is XIVUGDCCBVLSKD-RQCPZROWSA-N. The full InChI is InChI=1S/C4H7NO.C2H4O.CH5N/c1-4(6)3-5-2;1-2-3;1-2/h3H,1-2H3;2H,1H3;2H2,1H3/b5-3+;;.
What are the key properties of acetaldehyde;methanamine;1-methyliminopropan-2-one?
acetaldehyde;methanamine;1-methyliminopropan-2-one has a molecular weight of 160.22 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;methanamine;1-methyliminopropan-2-one is sourced from PubChem (CID 91610156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).