2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid

C11H13NO3 — CID 165357218

IUPAC2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid
SMILES[H]/N=C(\OCC)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H13NO3/c1-2-15-11(12)9-5-3-8(4-6-9)7-10(13)14/h3-6,12H,2,7H2,1H3,(H,13,14)/b12-11-
InChIKeyNEVPIKZPYHTSDR-QXMHVHEDSA-N
MW207.23 g/mol
LogP1.68
Rot. Bonds4

About 2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid

2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid (PubChem CID 165357218) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid
PubChem CID165357218
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid
SMILES[H]/N=C(\OCC)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H13NO3/c1-2-15-11(12)9-5-3-8(4-6-9)7-10(13)14/h3-6,12H,2,7H2,1H3,(H,13,14)/b12-11-
InChIKeyNEVPIKZPYHTSDR-QXMHVHEDSA-N
XLogP1.68
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
CID 159044199
2-[4-(N,N-dimethylcarbamimidoyl)phenyl]acetic acid
CID 21443917
ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride
CID 70566768
ethyl carbamate;2-phenylacetic acid
CID 153376104
ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate
CID 60985373
ethyl 4-methyl-3-nitrosobenzenecarboximidate
CID 88896506
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
ethyl 3-(2-bromoacetyl)benzenecarboximidate
CID 13318672
ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate
CID 10786513
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
ethyl 3-fluoro-4-hydroxybenzenecarboximidate
CID 136810245

Frequently Asked Questions

What is the IUPAC name of 2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid (CID 165357218) is 2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid is [H]/N=C(\OCC)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid?
The InChIKey is NEVPIKZPYHTSDR-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-15-11(12)9-5-3-8(4-6-9)7-10(13)14/h3-6,12H,2,7H2,1H3,(H,13,14)/b12-11-.
What are the key properties of 2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid?
2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid has a molecular weight of 207.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid is sourced from PubChem (CID 165357218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).