methyl 4-(N'-hydroxycarbamimidoyl)benzoate

C9H10N2O3 — CID 6815810

IUPACmethyl 4-(N'-hydroxycarbamimidoyl)benzoate
SMILESCOC(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-6(3-5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)
InChIKeyIGHWNCLZGNNKBN-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.57
Rot. Bonds2

About methyl 4-(N'-hydroxycarbamimidoyl)benzoate

methyl 4-(N'-hydroxycarbamimidoyl)benzoate (PubChem CID 6815810) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 4-(N'-hydroxycarbamimidoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(N'-hydroxycarbamimidoyl)benzoate
PubChem CID6815810
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Namemethyl 4-(N'-hydroxycarbamimidoyl)benzoate
SMILESCOC(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-6(3-5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)
InChIKeyIGHWNCLZGNNKBN-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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Related Compounds

dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride
CID 165349208
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 121432519
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
CID 51063639
N'-hydroxy-4-methoxybenzenecarboximidamide
CID 5374066
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-methoxyacetamide
CID 61277576
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
4-[(E)-N'-hydroxycarbamimidoyl]-N,N-dimethylbenzamide
CID 165437218
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152

Frequently Asked Questions

What is the IUPAC name of methyl 4-(N'-hydroxycarbamimidoyl)benzoate?
The IUPAC name of methyl 4-(N'-hydroxycarbamimidoyl)benzoate (CID 6815810) is methyl 4-(N'-hydroxycarbamimidoyl)benzoate.
What is the SMILES notation for methyl 4-(N'-hydroxycarbamimidoyl)benzoate?
The canonical SMILES for methyl 4-(N'-hydroxycarbamimidoyl)benzoate is COC(=O)c1ccc(C(N)=NO)cc1.
What is the InChIKey of methyl 4-(N'-hydroxycarbamimidoyl)benzoate?
The InChIKey is IGHWNCLZGNNKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-6(3-5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11).
What are the key properties of methyl 4-(N'-hydroxycarbamimidoyl)benzoate?
methyl 4-(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 4-(N'-hydroxycarbamimidoyl)benzoate is sourced from PubChem (CID 6815810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).