methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate

C9H10N2O3 — CID 50930863

IUPACmethyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
SMILESCOC(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)
InChIKeyBELBATQPRYKIIA-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.57
Rot. Bonds2

About methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate

methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate (PubChem CID 50930863) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
PubChem CID50930863
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Namemethyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
SMILESCOC(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)
InChIKeyBELBATQPRYKIIA-UHFFFAOYSA-N
XLogP0.57
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.57
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The IUPAC name of methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate (CID 50930863) is methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate.
What is the SMILES notation for methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The canonical SMILES for methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate is COC(=O)c1cccc(/C(N)=N/O)c1.
What is the InChIKey of methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The InChIKey is BELBATQPRYKIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-3-6(5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11).
What are the key properties of methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate has a molecular weight of 194.19 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate is sourced from PubChem (CID 50930863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).