2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid

C9H10N2O3 — CID 90990640

IUPAC2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid
SMILESNC(=NO)c1cccc(CC(=O)O)c1
InChIInChI=1S/C9H10N2O3/c10-9(11-14)7-3-1-2-6(4-7)5-8(12)13/h1-4,14H,5H2,(H2,10,11)(H,12,13)
InChIKeyAGKGAIJRFDGTEA-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.41
Rot. Bonds3

About 2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid

2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid (PubChem CID 90990640) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid
PubChem CID90990640
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid
SMILESNC(=NO)c1cccc(CC(=O)O)c1
InChIInChI=1S/C9H10N2O3/c10-9(11-14)7-3-1-2-6(4-7)5-8(12)13/h1-4,14H,5H2,(H2,10,11)(H,12,13)
InChIKeyAGKGAIJRFDGTEA-UHFFFAOYSA-N
XLogP0.41
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.41
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 173140434
N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
CID 43333102
N'-hydroxy-3-[(sulfamoylamino)methyl]benzenecarboximidamide
CID 114959565
1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
CID 79161393
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-iodobenzamide
CID 76932775
N'-hydroxy-3-phenylbenzenecarboximidamide
CID 6023857
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
CID 76932795
N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide
CID 77030457
3-[[ethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55142319
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24695733

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid (CID 90990640) is 2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid is NC(=NO)c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid?
The InChIKey is AGKGAIJRFDGTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c10-9(11-14)7-3-1-2-6(4-7)5-8(12)13/h1-4,14H,5H2,(H2,10,11)(H,12,13).
What are the key properties of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid?
2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid has a molecular weight of 194.19 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid is sourced from PubChem (CID 90990640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).