N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C10H7ClN6O5 — CID 3104819

IUPACN-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H7ClN6O5/c11-7-3-6(16(19)20)1-2-8(7)13-9(18)4-15-5-12-10(14-15)17(21)22/h1-3,5H,4H2,(H,13,18)
InChIKeyHXQQPTDKXKVTDH-UHFFFAOYSA-N
MW326.66 g/mol
LogP1.39
Rot. Bonds5

About N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 3104819) has the molecular formula C10H7ClN6O5 and a molecular weight of 326.66 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID3104819
Molecular FormulaC10H7ClN6O5
Molecular Weight326.66 g/mol
Exact Mass326.02
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H7ClN6O5/c11-7-3-6(16(19)20)1-2-8(7)13-9(18)4-15-5-12-10(14-15)17(21)22/h1-3,5H,4H2,(H,13,18)
InChIKeyHXQQPTDKXKVTDH-UHFFFAOYSA-N
XLogP1.39
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.66
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 3104819) is N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is HXQQPTDKXKVTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN6O5/c11-7-3-6(16(19)20)1-2-8(7)13-9(18)4-15-5-12-10(14-15)17(21)22/h1-3,5H,4H2,(H,13,18).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 326.66 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 3104819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).