N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide

C15H8Cl3N3O4 — CID 168521801

IUPACN-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(Oc2cccc(Cl)c2Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H8Cl3N3O4/c16-8-2-1-3-12(15(8)18)25-13-7-10(20-14(22)4-5-19)11(21(23)24)6-9(13)17/h1-3,6-7H,4H2,(H,20,22)
InChIKeyMILZKCMWIOBZEL-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.20
Rot. Bonds5

About N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide

N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide (PubChem CID 168521801) has the molecular formula C15H8Cl3N3O4 and a molecular weight of 400.61 g/mol. Its IUPAC name is N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide
PubChem CID168521801
Molecular FormulaC15H8Cl3N3O4
Molecular Weight400.61 g/mol
Exact Mass398.96
IUPAC NameN-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(Oc2cccc(Cl)c2Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H8Cl3N3O4/c16-8-2-1-3-12(15(8)18)25-13-7-10(20-14(22)4-5-19)11(21(23)24)6-9(13)17/h1-3,6-7H,4H2,(H,20,22)
InChIKeyMILZKCMWIOBZEL-UHFFFAOYSA-N
XLogP5.20
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2,5-dichloro-4-nitrophenyl)acetamide
CID 168520132
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
CID 514836
2-cyano-N-(5-methoxy-2-nitrophenyl)acetamide
CID 168520140
2-chloro-N-[4-(2-chlorophenoxy)-5-(methanesulfonamido)-2-nitrophenyl]acetamide
CID 22406118
2-cyano-N-(2,4-dichloro-6-nitrophenyl)acetamide
CID 168520258
N-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]acetamide
CID 139944390
2-cyano-N-(2,4-dinitro-5-piperidin-1-ylphenyl)acetamide
CID 168523677
2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
CID 168520063
N-[4-(2-chlorophenoxy)-5-fluoro-2-nitrophenyl]acetamide
CID 139715511
2-cyano-N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 168523210

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide (CID 168521801) is N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide is N#CCC(=O)Nc1cc(Oc2cccc(Cl)c2Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide?
The InChIKey is MILZKCMWIOBZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3N3O4/c16-8-2-1-3-12(15(8)18)25-13-7-10(20-14(22)4-5-19)11(21(23)24)6-9(13)17/h1-3,6-7H,4H2,(H,20,22).
What are the key properties of N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide?
N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide has a molecular weight of 400.61 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-2-cyanoacetamide is sourced from PubChem (CID 168521801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).