methyl 3-carbamimidoylbenzoate

C9H10N2O2 — CID 5059086

IUPACmethyl 3-carbamimidoylbenzoate
SMILES[H]/N=C(\N)c1cccc(C(=O)OC)c1
InChIInChI=1S/C9H10N2O2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H3,10,11)
InChIKeyPRAYXRLPTMXYEZ-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.76
Rot. Bonds2

About methyl 3-carbamimidoylbenzoate

methyl 3-carbamimidoylbenzoate (PubChem CID 5059086) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is methyl 3-carbamimidoylbenzoate.

Molecular Properties

Compound Namemethyl 3-carbamimidoylbenzoate
PubChem CID5059086
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Namemethyl 3-carbamimidoylbenzoate
SMILES[H]/N=C(\N)c1cccc(C(=O)OC)c1
InChIInChI=1S/C9H10N2O2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H3,10,11)
InChIKeyPRAYXRLPTMXYEZ-UHFFFAOYSA-N
XLogP0.76
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamimidoylbenzoate?
The IUPAC name of methyl 3-carbamimidoylbenzoate (CID 5059086) is methyl 3-carbamimidoylbenzoate.
What is the SMILES notation for methyl 3-carbamimidoylbenzoate?
The canonical SMILES for methyl 3-carbamimidoylbenzoate is [H]/N=C(\N)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-carbamimidoylbenzoate?
The InChIKey is PRAYXRLPTMXYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H3,10,11).
What are the key properties of methyl 3-carbamimidoylbenzoate?
methyl 3-carbamimidoylbenzoate has a molecular weight of 178.19 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamimidoylbenzoate is sourced from PubChem (CID 5059086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).