N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide

C9H8ClN3O5 — CID 2766031

IUPACN-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide
SMILESCC(=O)Nc1c([N+](=O)[O-])cc(C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O5/c1-4-3-6(12(15)16)8(11-5(2)14)9(7(4)10)13(17)18/h3H,1-2H3,(H,11,14)
InChIKeyDDNKKCISQGVVSM-UHFFFAOYSA-N
MW273.63 g/mol
LogP2.42
Rot. Bonds3

About N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide

N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide (PubChem CID 2766031) has the molecular formula C9H8ClN3O5 and a molecular weight of 273.63 g/mol. Its IUPAC name is N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide
PubChem CID2766031
Molecular FormulaC9H8ClN3O5
Molecular Weight273.63 g/mol
Exact Mass273.02
IUPAC NameN-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide
SMILESCC(=O)Nc1c([N+](=O)[O-])cc(C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O5/c1-4-3-6(12(15)16)8(11-5(2)14)9(7(4)10)13(17)18/h3H,1-2H3,(H,11,14)
InChIKeyDDNKKCISQGVVSM-UHFFFAOYSA-N
XLogP2.42
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.63
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide?
The IUPAC name of N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide (CID 2766031) is N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide?
The canonical SMILES for N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide is CC(=O)Nc1c([N+](=O)[O-])cc(C)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide?
The InChIKey is DDNKKCISQGVVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O5/c1-4-3-6(12(15)16)8(11-5(2)14)9(7(4)10)13(17)18/h3H,1-2H3,(H,11,14).
What are the key properties of N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide?
N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide has a molecular weight of 273.63 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methyl-2,6-dinitrophenyl)acetamide is sourced from PubChem (CID 2766031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).