4-tert-butyl-N-(3-nitrophenyl)benzamide

C17H18N2O3 — CID 772637

IUPAC4-tert-butyl-N-(3-nitrophenyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O3/c1-17(2,3)13-9-7-12(8-10-13)16(20)18-14-5-4-6-15(11-14)19(21)22/h4-11H,1-3H3,(H,18,20)
InChIKeyPWGMEYDBPPCPMQ-UHFFFAOYSA-N
MW298.34 g/mol
LogP4.14
Rot. Bonds3

About 4-tert-butyl-N-(3-nitrophenyl)benzamide

4-tert-butyl-N-(3-nitrophenyl)benzamide (PubChem CID 772637) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-nitrophenyl)benzamide
PubChem CID772637
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-tert-butyl-N-(3-nitrophenyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O3/c1-17(2,3)13-9-7-12(8-10-13)16(20)18-14-5-4-6-15(11-14)19(21)22/h4-11H,1-3H3,(H,18,20)
InChIKeyPWGMEYDBPPCPMQ-UHFFFAOYSA-N
XLogP4.14
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.14
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 4-tert-butyl-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(3-nitrophenyl)benzamide (CID 772637) is 4-tert-butyl-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(3-nitrophenyl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-nitrophenyl)benzamide?
The InChIKey is PWGMEYDBPPCPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-17(2,3)13-9-7-12(8-10-13)16(20)18-14-5-4-6-15(11-14)19(21)22/h4-11H,1-3H3,(H,18,20).
What are the key properties of 4-tert-butyl-N-(3-nitrophenyl)benzamide?
4-tert-butyl-N-(3-nitrophenyl)benzamide has a molecular weight of 298.34 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 772637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).