acetic acid;butanimidamide

C6H14N2O2 — CID 42614265

IUPACacetic acid;butanimidamide
SMILESCC(=O)O.[H]/N=C(/N)CCC
InChIInChI=1S/C4H10N2.C2H4O2/c1-2-3-4(5)6;1-2(3)4/h2-3H2,1H3,(H3,5,6);1H3,(H,3,4)
InChIKeyQUBWTXNVPULBEW-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.81
Rot. Bonds2

About acetic acid;butanimidamide

acetic acid;butanimidamide (PubChem CID 42614265) has the molecular formula C6H14N2O2 and a molecular weight of 146.19 g/mol. Its IUPAC name is acetic acid;butanimidamide.

Molecular Properties

Compound Nameacetic acid;butanimidamide
PubChem CID42614265
Molecular FormulaC6H14N2O2
Molecular Weight146.19 g/mol
Exact Mass146.11
IUPAC Nameacetic acid;butanimidamide
SMILESCC(=O)O.[H]/N=C(/N)CCC
InChIInChI=1S/C4H10N2.C2H4O2/c1-2-3-4(5)6;1-2(3)4/h2-3H2,1H3,(H3,5,6);1H3,(H,3,4)
InChIKeyQUBWTXNVPULBEW-UHFFFAOYSA-N
XLogP0.81
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;butanimidamide?
The IUPAC name of acetic acid;butanimidamide (CID 42614265) is acetic acid;butanimidamide.
What is the SMILES notation for acetic acid;butanimidamide?
The canonical SMILES for acetic acid;butanimidamide is CC(=O)O.[H]/N=C(/N)CCC.
What is the InChIKey of acetic acid;butanimidamide?
The InChIKey is QUBWTXNVPULBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.C2H4O2/c1-2-3-4(5)6;1-2(3)4/h2-3H2,1H3,(H3,5,6);1H3,(H,3,4).
What are the key properties of acetic acid;butanimidamide?
acetic acid;butanimidamide has a molecular weight of 146.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butanimidamide is sourced from PubChem (CID 42614265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).