ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate

C11H14N2O3 — CID 86637356

IUPACethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
SMILESCCOC(=O)c1ccc(C(N)=NO)cc1C
InChIInChI=1S/C11H14N2O3/c1-3-16-11(14)9-5-4-8(6-7(9)2)10(12)13-15/h4-6,15H,3H2,1-2H3,(H2,12,13)
InChIKeyVCULCOVQYJZLJT-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.27
Rot. Bonds3

About ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate

ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate (PubChem CID 86637356) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
PubChem CID86637356
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nameethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
SMILESCCOC(=O)c1ccc(C(N)=NO)cc1C
InChIInChI=1S/C11H14N2O3/c1-3-16-11(14)9-5-4-8(6-7(9)2)10(12)13-15/h4-6,15H,3H2,1-2H3,(H2,12,13)
InChIKeyVCULCOVQYJZLJT-UHFFFAOYSA-N
XLogP1.27
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.27
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

4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
4-ethoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 60929088
ethyl 2-(N'-hydroxycarbamimidoyl)benzoate
CID 86745772
hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate
CID 172959722
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 4-[(1-amino-2-chloroethylidene)amino]-2-methylbenzoate
CID 169369720
ethyl 4-carbamoyl-2-ethoxybenzoate
CID 132570188
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396
N'-hydroxy-3-methyl-4-(propoxymethyl)benzenecarboximidamide
CID 114483267

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate?
The IUPAC name of ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate (CID 86637356) is ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate.
What is the SMILES notation for ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate?
The canonical SMILES for ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate is CCOC(=O)c1ccc(C(N)=NO)cc1C.
What is the InChIKey of ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate?
The InChIKey is VCULCOVQYJZLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-16-11(14)9-5-4-8(6-7(9)2)10(12)13-15/h4-6,15H,3H2,1-2H3,(H2,12,13).
What are the key properties of ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate?
ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate has a molecular weight of 222.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate is sourced from PubChem (CID 86637356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).