N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C18H14Cl2N6O4 — CID 24979164

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14Cl2N6O4/c1-24(8-16(27)23-17-12(19)3-2-4-13(17)20)18(28)11-5-6-14(15(7-11)26(29)30)25-10-21-9-22-25/h2-7,9-10H,8H2,1H3,(H,23,27)
InChIKeyXJIXEVZXKCPJIO-UHFFFAOYSA-N
MW449.25 g/mol
LogP3.19
Rot. Bonds6

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24979164) has the molecular formula C18H14Cl2N6O4 and a molecular weight of 449.25 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24979164
Molecular FormulaC18H14Cl2N6O4
Molecular Weight449.25 g/mol
Exact Mass448.05
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14Cl2N6O4/c1-24(8-16(27)23-17-12(19)3-2-4-13(17)20)18(28)11-5-6-14(15(7-11)26(29)30)25-10-21-9-22-25/h2-7,9-10H,8H2,1H3,(H,23,27)
InChIKeyXJIXEVZXKCPJIO-UHFFFAOYSA-N
XLogP3.19
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24979164) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is XJIXEVZXKCPJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O4/c1-24(8-16(27)23-17-12(19)3-2-4-13(17)20)18(28)11-5-6-14(15(7-11)26(29)30)25-10-21-9-22-25/h2-7,9-10H,8H2,1H3,(H,23,27).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 449.25 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24979164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).