methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate

C10H12N2O4 — CID 51063639

IUPACmethyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/C(N)=N\O)c1
InChIInChI=1S/C10H12N2O4/c1-15-8-4-3-6(10(13)16-2)5-7(8)9(11)12-14/h3-5,14H,1-2H3,(H2,11,12)
InChIKeyNMLAUBDOPKTXCE-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.58
Rot. Bonds3

About methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate

methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate (PubChem CID 51063639) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
PubChem CID51063639
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namemethyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/C(N)=N\O)c1
InChIInChI=1S/C10H12N2O4/c1-15-8-4-3-6(10(13)16-2)5-7(8)9(11)12-14/h3-5,14H,1-2H3,(H2,11,12)
InChIKeyNMLAUBDOPKTXCE-UHFFFAOYSA-N
XLogP0.58
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 3-acetyl-4-methoxybenzoate
CID 10798398
methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate
CID 141260182
methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 121432519
methyl 3-(N'-benzylcarbamimidoyl)-4-methoxybenzoate;hydrochloride
CID 141260181
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
N'-hydroxy-5-iodo-2-methoxybenzenecarboximidamide
CID 121290420
methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate
CID 138602367
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
N'-hydroxy-2-methoxy-5-(methoxymethyl)benzenecarboximidamide
CID 77066179
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide
CID 77065797
methyl 4-amino-3-methoxybenzoate
CID 602411

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate (CID 51063639) is methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(/C(N)=N\O)c1.
What is the InChIKey of methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate?
The InChIKey is NMLAUBDOPKTXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-15-8-4-3-6(10(13)16-2)5-7(8)9(11)12-14/h3-5,14H,1-2H3,(H2,11,12).
What are the key properties of methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate?
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate has a molecular weight of 224.22 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate is sourced from PubChem (CID 51063639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).