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

C17H16ClN3O3 — CID 740791

IUPACN-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16ClN3O3/c18-15-11-13(5-8-16(15)20-9-1-2-10-20)19-17(22)12-3-6-14(7-4-12)21(23)24/h3-8,11H,1-2,9-10H2,(H,19,22)
InChIKeyADUHGNOQZMBVPZ-UHFFFAOYSA-N
MW345.79 g/mol
LogP4.10
Rot. Bonds4

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

N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide (PubChem CID 740791) 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)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
PubChem CID740791
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16ClN3O3/c18-15-11-13(5-8-16(15)20-9-1-2-10-20)19-17(22)12-3-6-14(7-4-12)21(23)24/h3-8,11H,1-2,9-10H2,(H,19,22)
InChIKeyADUHGNOQZMBVPZ-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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Related Compounds

N-[(1S)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]-4-(dimethylamino)benzamide
CID 11317290
2-Chloro-4'-nitrobenzanilide
CID 2787761
2'-Chloro-2-(4-nitrobenzoyl)acetanilide
CID 688188
3,4-diamino-N-[(1S)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]benzamide
CID 11751391
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-4-nitro-benzamide
CID 11316847
3-chloro-N-[4-(pyrrolidin-1-yl)phenyl]benzamide
CID 960879
N-allyl-3-chloro-4-nitrobenzamide
CID 1744671
N-(3-Chloro-4-pyrrolidin-1-yl-phenyl)-2-fluoro-benzamide
CID 740785
4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-N-hydroxybenzamide
CID 57524273
4-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-hydroxybenzamide
CID 57524665
4-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-hydroxybenzamide
CID 57524666
N-(3-chlorophenyl)-3-nitrobenzamide
CID 101327

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide?
The IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide (CID 740791) is N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide?
The canonical SMILES for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide is O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide?
The InChIKey is ADUHGNOQZMBVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-15-11-13(5-8-16(15)20-9-1-2-10-20)19-17(22)12-3-6-14(7-4-12)21(23)24/h3-8,11H,1-2,9-10H2,(H,19,22).
What are the key properties of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide?
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-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)-4-nitrobenzamide is sourced from PubChem (CID 740791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).