2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide

C11H13ClN2O3 — CID 118709476

IUPAC2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide
SMILESCN(C)C(=O)C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2O3/c1-13(2)11(15)10(7-14(16)17)8-3-5-9(12)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyIYKXREOBROVFSX-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.79
Rot. Bonds4

About 2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide

2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide (PubChem CID 118709476) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide
PubChem CID118709476
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide
SMILESCN(C)C(=O)C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2O3/c1-13(2)11(15)10(7-14(16)17)8-3-5-9(12)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyIYKXREOBROVFSX-UHFFFAOYSA-N
XLogP1.79
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide?
The IUPAC name of 2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide (CID 118709476) is 2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide?
The canonical SMILES for 2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide is CN(C)C(=O)C(C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide?
The InChIKey is IYKXREOBROVFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-13(2)11(15)10(7-14(16)17)8-3-5-9(12)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide?
2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide has a molecular weight of 256.69 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide is sourced from PubChem (CID 118709476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).