ethyl 2-(N'-hydroxycarbamimidoyl)benzoate

C10H12N2O3 — CID 86745772

IUPACethyl 2-(N'-hydroxycarbamimidoyl)benzoate
SMILESCCOC(=O)c1ccccc1C(N)=NO
InChIInChI=1S/C10H12N2O3/c1-2-15-10(13)8-6-4-3-5-7(8)9(11)12-14/h3-6,14H,2H2,1H3,(H2,11,12)
InChIKeyCORNVJNHKNMGEI-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.96
Rot. Bonds3

About ethyl 2-(N'-hydroxycarbamimidoyl)benzoate

ethyl 2-(N'-hydroxycarbamimidoyl)benzoate (PubChem CID 86745772) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is ethyl 2-(N'-hydroxycarbamimidoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(N'-hydroxycarbamimidoyl)benzoate
PubChem CID86745772
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Nameethyl 2-(N'-hydroxycarbamimidoyl)benzoate
SMILESCCOC(=O)c1ccccc1C(N)=NO
InChIInChI=1S/C10H12N2O3/c1-2-15-10(13)8-6-4-3-5-7(8)9(11)12-14/h3-6,14H,2H2,1H3,(H2,11,12)
InChIKeyCORNVJNHKNMGEI-UHFFFAOYSA-N
XLogP0.96
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.96
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
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2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
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1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate
CID 154191414
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
CID 86637356
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
CID 89246806
CID 89246806
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N'-hydroxycarbamimidoyl)benzoate?
The IUPAC name of ethyl 2-(N'-hydroxycarbamimidoyl)benzoate (CID 86745772) is ethyl 2-(N'-hydroxycarbamimidoyl)benzoate.
What is the SMILES notation for ethyl 2-(N'-hydroxycarbamimidoyl)benzoate?
The canonical SMILES for ethyl 2-(N'-hydroxycarbamimidoyl)benzoate is CCOC(=O)c1ccccc1C(N)=NO.
What is the InChIKey of ethyl 2-(N'-hydroxycarbamimidoyl)benzoate?
The InChIKey is CORNVJNHKNMGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-2-15-10(13)8-6-4-3-5-7(8)9(11)12-14/h3-6,14H,2H2,1H3,(H2,11,12).
What are the key properties of ethyl 2-(N'-hydroxycarbamimidoyl)benzoate?
ethyl 2-(N'-hydroxycarbamimidoyl)benzoate has a molecular weight of 208.22 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N'-hydroxycarbamimidoyl)benzoate is sourced from PubChem (CID 86745772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).