2,4,6-triethyl-3-nitrobenzamide

C13H18N2O3 — CID 87445996

IUPAC2,4,6-triethyl-3-nitrobenzamide
SMILESCCc1cc(CC)c([N+](=O)[O-])c(CC)c1C(N)=O
InChIInChI=1S/C13H18N2O3/c1-4-8-7-9(5-2)12(15(17)18)10(6-3)11(8)13(14)16/h7H,4-6H2,1-3H3,(H2,14,16)
InChIKeyFRCHNNOQMOMUMN-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.38
Rot. Bonds5

About 2,4,6-triethyl-3-nitrobenzamide

2,4,6-triethyl-3-nitrobenzamide (PubChem CID 87445996) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2,4,6-triethyl-3-nitrobenzamide.

Molecular Properties

Compound Name2,4,6-triethyl-3-nitrobenzamide
PubChem CID87445996
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2,4,6-triethyl-3-nitrobenzamide
SMILESCCc1cc(CC)c([N+](=O)[O-])c(CC)c1C(N)=O
InChIInChI=1S/C13H18N2O3/c1-4-8-7-9(5-2)12(15(17)18)10(6-3)11(8)13(14)16/h7H,4-6H2,1-3H3,(H2,14,16)
InChIKeyFRCHNNOQMOMUMN-UHFFFAOYSA-N
XLogP2.38
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.38
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 2,4,6-triethyl-3-nitrobenzamide?
The IUPAC name of 2,4,6-triethyl-3-nitrobenzamide (CID 87445996) is 2,4,6-triethyl-3-nitrobenzamide.
What is the SMILES notation for 2,4,6-triethyl-3-nitrobenzamide?
The canonical SMILES for 2,4,6-triethyl-3-nitrobenzamide is CCc1cc(CC)c([N+](=O)[O-])c(CC)c1C(N)=O.
What is the InChIKey of 2,4,6-triethyl-3-nitrobenzamide?
The InChIKey is FRCHNNOQMOMUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-8-7-9(5-2)12(15(17)18)10(6-3)11(8)13(14)16/h7H,4-6H2,1-3H3,(H2,14,16).
What are the key properties of 2,4,6-triethyl-3-nitrobenzamide?
2,4,6-triethyl-3-nitrobenzamide has a molecular weight of 250.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triethyl-3-nitrobenzamide is sourced from PubChem (CID 87445996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).