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

C17H16ClN3O3 — CID 1121744

IUPAC2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16ClN3O3/c18-16-11-14(21(23)24)7-8-15(16)17(22)19-12-3-5-13(6-4-12)20-9-1-2-10-20/h3-8,11H,1-2,9-10H2,(H,19,22)
InChIKeyOADNNBYIIHXSPK-UHFFFAOYSA-N
MW345.79 g/mol
LogP4.10
Rot. Bonds4

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

2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 1121744) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID1121744
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16ClN3O3/c18-16-11-14(21(23)24)7-8-15(16)17(22)19-12-3-5-13(6-4-12)20-9-1-2-10-20/h3-8,11H,1-2,9-10H2,(H,19,22)
InChIKeyOADNNBYIIHXSPK-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

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CID 644213
2-Chloro-4'-nitrobenzanilide
CID 2787761
N-[(1S)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]-4-(dimethylamino)benzamide
CID 11317290
2-chloro-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 2965974
3-chloro-N-[4-(pyrrolidin-1-yl)phenyl]benzamide
CID 960879
2,4-dichloro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 1480268
2,3-dichloro-N-[4-(1-pyrrolidinyl)phenyl]benzamide
CID 2913761
N-(3-Chloro-4-pyrrolidin-1-yl-phenyl)-2-fluoro-benzamide
CID 740785
1-(3-Chloro-4-methylphenyl)-4-(3-nitrobenzoyl)piperazine
CID 1260039
2-chloro-N-[4-(piperidin-1-ylcarbonyl)phenyl]benzamide
CID 887708
(2-Chloro-4-pyrrolidin-1-yl-phenyl)-(2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-methanone
CID 10043741
2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 51203559

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 1121744) is 2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is OADNNBYIIHXSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-16-11-14(21(23)24)7-8-15(16)17(22)19-12-3-5-13(6-4-12)20-9-1-2-10-20/h3-8,11H,1-2,9-10H2,(H,19,22).
What are the key properties of 2-chloro-4-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
2-chloro-4-nitro-N-(4-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-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 1121744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).