2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid

C11H9NO3 — CID 146474717

IUPAC2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid
SMILESC#C/N=C(\OCC(=O)O)c1ccccc1
InChIInChI=1S/C11H9NO3/c1-2-12-11(15-8-10(13)14)9-6-4-3-5-7-9/h1,3-7H,8H2,(H,13,14)/b12-11-
InChIKeyHBHFTKGFUCFCTH-QXMHVHEDSA-N
MW203.20 g/mol
LogP1.13
Rot. Bonds3

About 2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid

2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid (PubChem CID 146474717) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid.

Molecular Properties

Compound Name2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid
PubChem CID146474717
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid
SMILESC#C/N=C(\OCC(=O)O)c1ccccc1
InChIInChI=1S/C11H9NO3/c1-2-12-11(15-8-10(13)14)9-6-4-3-5-7-9/h1,3-7H,8H2,(H,13,14)/b12-11-
InChIKeyHBHFTKGFUCFCTH-QXMHVHEDSA-N
XLogP1.13
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-ethynylbenzenecarboximidate
CID 134869997
sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate
CID 87734520
2-[4-[[4-[[(Z)-N-methoxy-C-phenylcarbonimidoyl]oxymethyl]phenyl]methoxy]phenoxy]acetic acid
CID 56639844
2-[(Z)-[chloro(phenyl)methylidene]amino]oxyacetic acid
CID 139059157
N-ethynyl-2,2-diphenylethenimine
CID 140945321
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
2-phenacyloxy-1-phenylethanone
CID 12781821
CID 157442056
CID 157442056
2-[(E)-(2-cyanophenyl)methylideneamino]oxyacetic acid
CID 107936789
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
phenacyl 2,2-diphenylacetate
CID 597416
3-benzoyloxypropanoic acid
CID 21263483

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid?
The IUPAC name of 2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid (CID 146474717) is 2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid.
What is the SMILES notation for 2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid?
The canonical SMILES for 2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid is C#C/N=C(\OCC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid?
The InChIKey is HBHFTKGFUCFCTH-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H9NO3/c1-2-12-11(15-8-10(13)14)9-6-4-3-5-7-9/h1,3-7H,8H2,(H,13,14)/b12-11-.
What are the key properties of 2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid?
2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid has a molecular weight of 203.20 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid is sourced from PubChem (CID 146474717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).