2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide

C17H16ClN3O3 — CID 891285

IUPAC2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16ClN3O3/c18-14-11-12(21(23)24)7-8-13(14)17(22)19-15-5-1-2-6-16(15)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10H2,(H,19,22)
InChIKeyCYWUHAJUFNODSS-UHFFFAOYSA-N
MW345.79 g/mol
LogP4.10
Rot. Bonds4

About 2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide

2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 891285) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide
PubChem CID891285
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16ClN3O3/c18-14-11-12(21(23)24)7-8-13(14)17(22)19-15-5-1-2-6-16(15)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10H2,(H,19,22)
InChIKeyCYWUHAJUFNODSS-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': '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 2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide (CID 891285) is 2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is CYWUHAJUFNODSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-14-11-12(21(23)24)7-8-13(14)17(22)19-15-5-1-2-6-16(15)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10H2,(H,19,22).
What are the key properties of 2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide?
2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide 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 2-chloro-4-nitro-N-(2-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 891285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).