2-(4-nitrophenyl)-N-pentan-2-ylacetamide

C13H18N2O3 — CID 2885839

IUPAC2-(4-nitrophenyl)-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3/c1-3-4-10(2)14-13(16)9-11-5-7-12(8-6-11)15(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyMEPMUNSRBSAFTI-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.44
Rot. Bonds6

About 2-(4-nitrophenyl)-N-pentan-2-ylacetamide

2-(4-nitrophenyl)-N-pentan-2-ylacetamide (PubChem CID 2885839) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-pentan-2-ylacetamide
PubChem CID2885839
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(4-nitrophenyl)-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3/c1-3-4-10(2)14-13(16)9-11-5-7-12(8-6-11)15(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyMEPMUNSRBSAFTI-UHFFFAOYSA-N
XLogP2.44
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
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-nitrophenyl)-N-pentan-2-ylacetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-pentan-2-ylacetamide (CID 2885839) is 2-(4-nitrophenyl)-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-pentan-2-ylacetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-pentan-2-ylacetamide is CCCC(C)NC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-N-pentan-2-ylacetamide?
The InChIKey is MEPMUNSRBSAFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-4-10(2)14-13(16)9-11-5-7-12(8-6-11)15(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,14,16).
What are the key properties of 2-(4-nitrophenyl)-N-pentan-2-ylacetamide?
2-(4-nitrophenyl)-N-pentan-2-ylacetamide has a molecular weight of 250.30 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-pentan-2-ylacetamide is sourced from PubChem (CID 2885839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).