methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate

C13H12IN3O3 — CID 103493378

IUPACmethyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate
SMILESCOC(=O)C(I)CNC(=O)c1ccc2nccnc2c1
InChIInChI=1S/C13H12IN3O3/c1-20-13(19)9(14)7-17-12(18)8-2-3-10-11(6-8)16-5-4-15-10/h2-6,9H,7H2,1H3,(H,17,18)
InChIKeyHZCVBPVNMGHVPO-UHFFFAOYSA-N
MW385.16 g/mol
LogP1.34
Rot. Bonds4

About methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate

methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate (PubChem CID 103493378) has the molecular formula C13H12IN3O3 and a molecular weight of 385.16 g/mol. Its IUPAC name is methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate
PubChem CID103493378
Molecular FormulaC13H12IN3O3
Molecular Weight385.16 g/mol
Exact Mass384.99
IUPAC Namemethyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate
SMILESCOC(=O)C(I)CNC(=O)c1ccc2nccnc2c1
InChIInChI=1S/C13H12IN3O3/c1-20-13(19)9(14)7-17-12(18)8-2-3-10-11(6-8)16-5-4-15-10/h2-6,9H,7H2,1H3,(H,17,18)
InChIKeyHZCVBPVNMGHVPO-UHFFFAOYSA-N
XLogP1.34
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-amino-3-hydroxybutyl)quinoxaline-6-carboxamide
CID 64541023
methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate
CID 103493403
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
4-methyl-5-(quinoxaline-6-carbonylamino)pentanoic acid
CID 82012991
N-(2-methylpropoxy)quinoxaline-6-carboxamide
CID 113304462
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340
N-(4-aminopentyl)quinoxaline-6-carboxamide
CID 106122838
methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate
CID 103493215
methyl 2-iodo-3-(pyridine-2-carbonylamino)propanoate
CID 103493160
N-(2-hydroxy-4-methoxy-2-methylbutyl)quinoxaline-6-carboxamide
CID 103712673
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]quinoxaline-6-carboxamide
CID 9462806
N-prop-2-enylquinoxaline-6-carboxamide
CID 2256092

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate?
The IUPAC name of methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate (CID 103493378) is methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate.
What is the SMILES notation for methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate?
The canonical SMILES for methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate is COC(=O)C(I)CNC(=O)c1ccc2nccnc2c1.
What is the InChIKey of methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate?
The InChIKey is HZCVBPVNMGHVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O3/c1-20-13(19)9(14)7-17-12(18)8-2-3-10-11(6-8)16-5-4-15-10/h2-6,9H,7H2,1H3,(H,17,18).
What are the key properties of methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate?
methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate has a molecular weight of 385.16 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate is sourced from PubChem (CID 103493378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).