[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate

C16H14Cl2N4O6 — CID 168664925

IUPAC[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate
SMILESO=C(OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1)c1cnccn1
InChIInChI=1S/C16H14Cl2N4O6/c17-14(18)15(24)21-12(8-28-16(25)11-7-19-5-6-20-11)13(23)9-1-3-10(4-2-9)22(26)27/h1-7,12-14,23H,8H2,(H,21,24)
InChIKeyYBIAGWWKQKHOPF-UHFFFAOYSA-N
MW429.22 g/mol
LogP1.56
Rot. Bonds8

About [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate

[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate (PubChem CID 168664925) has the molecular formula C16H14Cl2N4O6 and a molecular weight of 429.22 g/mol. Its IUPAC name is [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate
PubChem CID168664925
Molecular FormulaC16H14Cl2N4O6
Molecular Weight429.22 g/mol
Exact Mass428.03
IUPAC Name[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate
SMILESO=C(OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1)c1cnccn1
InChIInChI=1S/C16H14Cl2N4O6/c17-14(18)15(24)21-12(8-28-16(25)11-7-19-5-6-20-11)13(23)9-1-3-10(4-2-9)22(26)27/h1-7,12-14,23H,8H2,(H,21,24)
InChIKeyYBIAGWWKQKHOPF-UHFFFAOYSA-N
XLogP1.56
TPSA144.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.22
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate 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

2,2-dichloro-N-[1-hydroxy-1-(4-nitrophenyl)-3-trimethylsilyloxypropan-2-yl]acetamide
CID 552461
5-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-5-oxopentanoic acid
CID 165340500
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2-phenylpropanoate
CID 165340458
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate
CID 165348290
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] (2S)-2,6-diaminohexanoate
CID 67362672
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
[2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate
CID 163355728
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate (CID 168664925) is [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate is O=C(OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1)c1cnccn1.
What is the InChIKey of [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate?
The InChIKey is YBIAGWWKQKHOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O6/c17-14(18)15(24)21-12(8-28-16(25)11-7-19-5-6-20-11)13(23)9-1-3-10(4-2-9)22(26)27/h1-7,12-14,23H,8H2,(H,21,24).
What are the key properties of [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate?
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate has a molecular weight of 429.22 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] pyrazine-2-carboxylate is sourced from PubChem (CID 168664925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).