N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide

C18H19N3O3 — CID 42157070

IUPACN-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide
SMILESCc1cc(N2CCCC2)ccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3/c1-13-12-14(20-10-4-5-11-20)8-9-16(13)19-18(22)15-6-2-3-7-17(15)21(23)24/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,22)
InChIKeyKKLHIZHSMLDESL-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.76
Rot. Bonds4

About N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide

N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide (PubChem CID 42157070) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide
PubChem CID42157070
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide
SMILESCc1cc(N2CCCC2)ccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3/c1-13-12-14(20-10-4-5-11-20)8-9-16(13)19-18(22)15-6-2-3-7-17(15)21(23)24/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,22)
InChIKeyKKLHIZHSMLDESL-UHFFFAOYSA-N
XLogP3.76
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide?
The IUPAC name of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide (CID 42157070) is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide.
What is the SMILES notation for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide?
The canonical SMILES for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide is Cc1cc(N2CCCC2)ccc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide?
The InChIKey is KKLHIZHSMLDESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13-12-14(20-10-4-5-11-20)8-9-16(13)19-18(22)15-6-2-3-7-17(15)21(23)24/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,22).
What are the key properties of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide?
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide has a molecular weight of 325.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide is sourced from PubChem (CID 42157070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).