N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide

C21H21N3O4 — CID 4646761

IUPACN-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide
SMILESCC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O4/c1-21(2,3)23(20(26)15-8-6-9-17(12-15)24(27)28)13-16-11-14-7-4-5-10-18(14)22-19(16)25/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyWZOCDZHRDVGBEN-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.88
Rot. Bonds4

About N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide

N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide (PubChem CID 4646761) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide
PubChem CID4646761
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide
SMILESCC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O4/c1-21(2,3)23(20(26)15-8-6-9-17(12-15)24(27)28)13-16-11-14-7-4-5-10-18(14)22-19(16)25/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyWZOCDZHRDVGBEN-UHFFFAOYSA-N
XLogP3.88
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide?
The IUPAC name of N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide (CID 4646761) is N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide is CC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide?
The InChIKey is WZOCDZHRDVGBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(2,3)23(20(26)15-8-6-9-17(12-15)24(27)28)13-16-11-14-7-4-5-10-18(14)22-19(16)25/h4-12H,13H2,1-3H3,(H,22,25).
What are the key properties of N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide?
N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide has a molecular weight of 379.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide is sourced from PubChem (CID 4646761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).