acetic acid;(13C)methanimidamide

C3H8N2O2 — CID 71309360

IUPACacetic acid;(13C)methanimidamide
SMILESCC(=O)O.[H]/[15N]=[13CH]/[15NH2]
InChIInChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3)/i;1+1,2+1,3+1
InChIKeyXPOLVIIHTDKJRY-BURVIEGVSA-N
MW107.09 g/mol
LogP-0.36
Rot. Bonds

About acetic acid;(13C)methanimidamide

acetic acid;(13C)methanimidamide (PubChem CID 71309360) has the molecular formula C3H8N2O2 and a molecular weight of 107.09 g/mol. Its IUPAC name is acetic acid;(13C)methanimidamide.

Molecular Properties

Compound Nameacetic acid;(13C)methanimidamide
PubChem CID71309360
Molecular FormulaC3H8N2O2
Molecular Weight107.09 g/mol
Exact Mass107.06
IUPAC Nameacetic acid;(13C)methanimidamide
SMILESCC(=O)O.[H]/[15N]=[13CH]/[15NH2]
InChIInChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3)/i;1+1,2+1,3+1
InChIKeyXPOLVIIHTDKJRY-BURVIEGVSA-N
XLogP-0.36
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.09
LogP ≤ 5-0.36
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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Related Compounds

(Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide
CID 159624533
methanimidamide;propan-2-ol;2,2,2-trifluoroacetic acid
CID 175427040
methanimidamide;nickel
CID 161496739
hydrazine;methanimidamide;sulfuric acid
CID 88809226
methane;methanimidamide;phosphoric acid
CID 175302890
lead(2+);methanimidamide;dichloride
CID 175068041
lithium;hydride;methanimidamide
CID 174573339
azane;methanimidamide;hydroiodide
CID 175027178
acetic acid
CID 158444727
acetic acid;octadecakis(guanidine)
CID 175088654
acetic acid;pentakis(guanidine)
CID 174792068
acetamide;ethanimine;molecular hydrogen
CID 142839572

Frequently Asked Questions

What is the IUPAC name of acetic acid;(13C)methanimidamide?
The IUPAC name of acetic acid;(13C)methanimidamide (CID 71309360) is acetic acid;(13C)methanimidamide.
What is the SMILES notation for acetic acid;(13C)methanimidamide?
The canonical SMILES for acetic acid;(13C)methanimidamide is CC(=O)O.[H]/[15N]=[13CH]/[15NH2].
What is the InChIKey of acetic acid;(13C)methanimidamide?
The InChIKey is XPOLVIIHTDKJRY-BURVIEGVSA-N. The full InChI is InChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3)/i;1+1,2+1,3+1.
What are the key properties of acetic acid;(13C)methanimidamide?
acetic acid;(13C)methanimidamide has a molecular weight of 107.09 g/mol, XLogP of -0.36, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(13C)methanimidamide is sourced from PubChem (CID 71309360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).