acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide

C12H16N2O4 — CID 53487554

IUPACacetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C2OCCO2)cc1
InChIInChI=1S/C10H12N2O2.C2H4O2/c11-9(12)7-1-3-8(4-2-7)10-13-5-6-14-10;1-2(3)4/h1-4,10H,5-6H2,(H3,11,12);1H3,(H,3,4)
InChIKeyIKVQFXVKNBORDF-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.11
Rot. Bonds2

About acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide

acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide (PubChem CID 53487554) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide
PubChem CID53487554
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameacetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C2OCCO2)cc1
InChIInChI=1S/C10H12N2O2.C2H4O2/c11-9(12)7-1-3-8(4-2-7)10-13-5-6-14-10;1-2(3)4/h1-4,10H,5-6H2,(H3,11,12);1H3,(H,3,4)
InChIKeyIKVQFXVKNBORDF-UHFFFAOYSA-N
XLogP1.11
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[4-(1,3-dioxolan-2-yl)phenyl]-phenylmethanone
CID 24726701
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
4-ethanimidoylbenzenecarboximidamide
CID 148687988
4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide
CID 59617177
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
[4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 24726715
acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 174431704
(3E,5E)-3,5-bis[(4-carbamimidoylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
CID 10501283
4-(3-phenylpyrrolidin-1-yl)benzenecarboximidamide
CID 62132830
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide?
The IUPAC name of acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide (CID 53487554) is acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide?
The canonical SMILES for acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(C2OCCO2)cc1.
What is the InChIKey of acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide?
The InChIKey is IKVQFXVKNBORDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C2H4O2/c11-9(12)7-1-3-8(4-2-7)10-13-5-6-14-10;1-2(3)4/h1-4,10H,5-6H2,(H3,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide?
acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide has a molecular weight of 252.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 53487554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).