N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide

C17H16ClN3O3 — CID 960353

IUPACN-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN3O3/c18-14-11-12(7-8-16(14)20-9-3-4-10-20)19-17(22)13-5-1-2-6-15(13)21(23)24/h1-2,5-8,11H,3-4,9-10H2,(H,19,22)
InChIKeyYXKXHGQWYNXLGM-UHFFFAOYSA-N
MW345.79 g/mol
LogP4.10
Rot. Bonds4

About N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide

N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide (PubChem CID 960353) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide
PubChem CID960353
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN3O3/c18-14-11-12(7-8-16(14)20-9-3-4-10-20)19-17(22)13-5-1-2-6-15(13)21(23)24/h1-2,5-8,11H,3-4,9-10H2,(H,19,22)
InChIKeyYXKXHGQWYNXLGM-UHFFFAOYSA-N
XLogP4.10
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 54.10
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-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide?
The IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide (CID 960353) is N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide?
The canonical SMILES for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide is O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide?
The InChIKey is YXKXHGQWYNXLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-14-11-12(7-8-16(14)20-9-3-4-10-20)19-17(22)13-5-1-2-6-15(13)21(23)24/h1-2,5-8,11H,3-4,9-10H2,(H,19,22).
What are the key properties of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide?
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide has a molecular weight of 345.79 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide is sourced from PubChem (CID 960353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).