methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate

C11H13ClN2O3 — CID 130340319

IUPACmethyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate
SMILES[H]/N=C(\OC)c1cc(Cl)ccc1NC(=O)OCC
InChIInChI=1S/C11H13ClN2O3/c1-3-17-11(15)14-9-5-4-7(12)6-8(9)10(13)16-2/h4-6,13H,3H2,1-2H3,(H,14,15)/b13-10-
InChIKeyNWRGSYNEVTYCRV-RAXLEYEMSA-N
MW256.69 g/mol
LogP2.88
Rot. Bonds3

About methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate

methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate (PubChem CID 130340319) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate
PubChem CID130340319
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Namemethyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate
SMILES[H]/N=C(\OC)c1cc(Cl)ccc1NC(=O)OCC
InChIInChI=1S/C11H13ClN2O3/c1-3-17-11(15)14-9-5-4-7(12)6-8(9)10(13)16-2/h4-6,13H,3H2,1-2H3,(H,14,15)/b13-10-
InChIKeyNWRGSYNEVTYCRV-RAXLEYEMSA-N
XLogP2.88
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.88
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'}

Analyze methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate?
The IUPAC name of methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate (CID 130340319) is methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate.
What is the SMILES notation for methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate?
The canonical SMILES for methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate is [H]/N=C(\OC)c1cc(Cl)ccc1NC(=O)OCC.
What is the InChIKey of methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate?
The InChIKey is NWRGSYNEVTYCRV-RAXLEYEMSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-3-17-11(15)14-9-5-4-7(12)6-8(9)10(13)16-2/h4-6,13H,3H2,1-2H3,(H,14,15)/b13-10-.
What are the key properties of methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate?
methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate has a molecular weight of 256.69 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(ethoxycarbonylamino)benzenecarboximidate is sourced from PubChem (CID 130340319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).