methyl 4-(N-formylcarbamimidoyl)benzoate

C10H10N2O3 — CID 154314723

IUPACmethyl 4-(N-formylcarbamimidoyl)benzoate
SMILES[H]/N=C(\NC=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C10H10N2O3/c1-15-10(14)8-4-2-7(3-5-8)9(11)12-6-13/h2-6H,1H3,(H2,11,12,13)
InChIKeySLBOOHBNJZAOFQ-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.54
Rot. Bonds3

About methyl 4-(N-formylcarbamimidoyl)benzoate

methyl 4-(N-formylcarbamimidoyl)benzoate (PubChem CID 154314723) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is methyl 4-(N-formylcarbamimidoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(N-formylcarbamimidoyl)benzoate
PubChem CID154314723
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Namemethyl 4-(N-formylcarbamimidoyl)benzoate
SMILES[H]/N=C(\NC=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C10H10N2O3/c1-15-10(14)8-4-2-7(3-5-8)9(11)12-6-13/h2-6H,1H3,(H2,11,12,13)
InChIKeySLBOOHBNJZAOFQ-UHFFFAOYSA-N
XLogP0.54
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-methanimidoylphenyl)benzoate
CID 142312095
ethane;methyl 4-formylbenzoate
CID 91069506
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
formic acid;methyl 4-methoxybenzoate
CID 159779883
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
CID 131861804
CID 131861804
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050

Frequently Asked Questions

What is the IUPAC name of methyl 4-(N-formylcarbamimidoyl)benzoate?
The IUPAC name of methyl 4-(N-formylcarbamimidoyl)benzoate (CID 154314723) is methyl 4-(N-formylcarbamimidoyl)benzoate.
What is the SMILES notation for methyl 4-(N-formylcarbamimidoyl)benzoate?
The canonical SMILES for methyl 4-(N-formylcarbamimidoyl)benzoate is [H]/N=C(\NC=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(N-formylcarbamimidoyl)benzoate?
The InChIKey is SLBOOHBNJZAOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-15-10(14)8-4-2-7(3-5-8)9(11)12-6-13/h2-6H,1H3,(H2,11,12,13).
What are the key properties of methyl 4-(N-formylcarbamimidoyl)benzoate?
methyl 4-(N-formylcarbamimidoyl)benzoate has a molecular weight of 206.20 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N-formylcarbamimidoyl)benzoate is sourced from PubChem (CID 154314723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).