N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide

C17H17N3O3 — CID 2966063

IUPACN-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C17H17N3O3/c21-17(13-6-2-1-3-7-13)18-15-12-14(20(22)23)8-9-16(15)19-10-4-5-11-19/h1-3,6-9,12H,4-5,10-11H2,(H,18,21)
InChIKeyNQAUEVLNMFXMSV-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.45
Rot. Bonds4

About N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide

N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 2966063) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound NameN-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
PubChem CID2966063
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C17H17N3O3/c21-17(13-6-2-1-3-7-13)18-15-12-14(20(22)23)8-9-16(15)19-10-4-5-11-19/h1-3,6-9,12H,4-5,10-11H2,(H,18,21)
InChIKeyNQAUEVLNMFXMSV-UHFFFAOYSA-N
XLogP3.45
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.45
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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Related Compounds

4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
2-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2965786
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide
CID 71719508
N-(5-fluoro-2-piperidin-1-ylphenyl)benzamide
CID 113092590
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
4-nitro-N-[2-(4-phenylpiperidin-1-yl)phenyl]benzamide
CID 139916865
N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 26913690
N-(2-morpholin-4-yl-4-nitrophenyl)-4-nitrobenzamide
CID 17220893

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide (CID 2966063) is N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccc1.
What is the InChIKey of N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is NQAUEVLNMFXMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-17(13-6-2-1-3-7-13)18-15-12-14(20(22)23)8-9-16(15)19-10-4-5-11-19/h1-3,6-9,12H,4-5,10-11H2,(H,18,21).
What are the key properties of N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide?
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 311.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 2966063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).