3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide

C16H23N3O3 — CID 43064781

IUPAC3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide
SMILESCCC(CNC(=O)c1cccc(C)c1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C16H23N3O3/c1-3-13(18-9-4-5-10-18)11-17-16(20)14-8-6-7-12(2)15(14)19(21)22/h6-8,13H,3-5,9-11H2,1-2H3,(H,17,20)
InChIKeyRZEMPCYMDGZLFQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.51
Rot. Bonds6

About 3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide

3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide (PubChem CID 43064781) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide
PubChem CID43064781
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide
SMILESCCC(CNC(=O)c1cccc(C)c1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C16H23N3O3/c1-3-13(18-9-4-5-10-18)11-17-16(20)14-8-6-7-12(2)15(14)19(21)22/h6-8,13H,3-5,9-11H2,1-2H3,(H,17,20)
InChIKeyRZEMPCYMDGZLFQ-UHFFFAOYSA-N
XLogP2.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.51
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 3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide?
The IUPAC name of 3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide (CID 43064781) is 3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide is CCC(CNC(=O)c1cccc(C)c1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide?
The InChIKey is RZEMPCYMDGZLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-3-13(18-9-4-5-10-18)11-17-16(20)14-8-6-7-12(2)15(14)19(21)22/h6-8,13H,3-5,9-11H2,1-2H3,(H,17,20).
What are the key properties of 3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide?
3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide has a molecular weight of 305.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide is sourced from PubChem (CID 43064781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).