[2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate

C10H12N2O3 — CID 142783849

IUPAC[2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate
SMILES[H]/N=C(\N)c1cccc(CO)c1OC(C)=O
InChIInChI=1S/C10H12N2O3/c1-6(14)15-9-7(5-13)3-2-4-8(9)10(11)12/h2-4,13H,5H2,1H3,(H3,11,12)
InChIKeyZNKFVMCGRDYDHY-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.39
Rot. Bonds3

About [2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate

[2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate (PubChem CID 142783849) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is [2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate
PubChem CID142783849
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name[2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate
SMILES[H]/N=C(\N)c1cccc(CO)c1OC(C)=O
InChIInChI=1S/C10H12N2O3/c1-6(14)15-9-7(5-13)3-2-4-8(9)10(11)12/h2-4,13H,5H2,1H3,(H3,11,12)
InChIKeyZNKFVMCGRDYDHY-UHFFFAOYSA-N
XLogP0.39
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.39
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[2-(hydroxymethyl)phenoxy]benzenecarboximidamide
CID 63653288
2-(2-ethylphenoxy)-3-methylbenzenecarboximidamide
CID 107110639
(2,6-diethylphenyl) acetate
CID 23273842
2-(2-acetyloxy-3-ethylphenyl)-2-oxoacetic acid
CID 73011832
2-(2-carbamimidoyl-6-methoxyphenoxy)-N-methylacetamide
CID 82253340
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
2-(2-ethylphenoxy)benzenecarboximidamide
CID 43364301
2-(2-carbamimidoyl-6-methoxyphenoxy)-N,N-dimethylacetamide
CID 82253483
2-ethoxy-3-methoxybenzenecarboximidamide;hydrochloride
CID 82240558
2-fluoro-3-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 107118124
2-butoxy-3-methylbenzenecarboximidamide
CID 107110644
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate?
The IUPAC name of [2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate (CID 142783849) is [2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate.
What is the SMILES notation for [2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate?
The canonical SMILES for [2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate is [H]/N=C(\N)c1cccc(CO)c1OC(C)=O.
What is the InChIKey of [2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate?
The InChIKey is ZNKFVMCGRDYDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-6(14)15-9-7(5-13)3-2-4-8(9)10(11)12/h2-4,13H,5H2,1H3,(H3,11,12).
What are the key properties of [2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate?
[2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate has a molecular weight of 208.22 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamimidoyl-6-(hydroxymethyl)phenyl] acetate is sourced from PubChem (CID 142783849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).