4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide

C14H20N2O5 — CID 879698

IUPAC4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCC(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O5/c1-9(2)5-6-15-14(17)10-7-12(20-3)13(21-4)8-11(10)16(18)19/h7-9H,5-6H2,1-4H3,(H,15,17)
InChIKeyJCYSXGLJLDCUQC-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.39
Rot. Bonds7

About 4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide

4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide (PubChem CID 879698) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide
PubChem CID879698
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCC(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O5/c1-9(2)5-6-15-14(17)10-7-12(20-3)13(21-4)8-11(10)16(18)19/h7-9H,5-6H2,1-4H3,(H,15,17)
InChIKeyJCYSXGLJLDCUQC-UHFFFAOYSA-N
XLogP2.39
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide (CID 879698) is 4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide is COc1cc(C(=O)NCCC(C)C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide?
The InChIKey is JCYSXGLJLDCUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(2)5-6-15-14(17)10-7-12(20-3)13(21-4)8-11(10)16(18)19/h7-9H,5-6H2,1-4H3,(H,15,17).
What are the key properties of 4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide?
4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide has a molecular weight of 296.32 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-(3-methylbutyl)-2-nitrobenzamide is sourced from PubChem (CID 879698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).