N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C17H15BrIN3O3 — CID 4509791

IUPACN-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(Br)cc1I)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15BrIN3O3/c18-12-4-5-14(13(19)10-12)20-17(23)11-3-6-15(16(9-11)22(24)25)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2,(H,20,23)
InChIKeyYCHHVQZIBRLQQT-UHFFFAOYSA-N
MW516.13 g/mol
LogP4.81
Rot. Bonds4

About N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 4509791) has the molecular formula C17H15BrIN3O3 and a molecular weight of 516.13 g/mol. Its IUPAC name is N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID4509791
Molecular FormulaC17H15BrIN3O3
Molecular Weight516.13 g/mol
Exact Mass514.93
IUPAC NameN-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(Br)cc1I)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15BrIN3O3/c18-12-4-5-14(13(19)10-12)20-17(23)11-3-6-15(16(9-11)22(24)25)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2,(H,20,23)
InChIKeyYCHHVQZIBRLQQT-UHFFFAOYSA-N
XLogP4.81
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.13
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 7922163
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 4509791) is N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(Br)cc1I)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is YCHHVQZIBRLQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrIN3O3/c18-12-4-5-14(13(19)10-12)20-17(23)11-3-6-15(16(9-11)22(24)25)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2,(H,20,23).
What are the key properties of N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 516.13 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 4509791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).