1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide

C13H16IN3O3 — CID 106150517

IUPAC1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc([N+](=O)[O-])c(I)c2)C1
InChIInChI=1S/C13H16IN3O3/c1-13(12(18)15-2)5-6-16(8-13)9-3-4-11(17(19)20)10(14)7-9/h3-4,7H,5-6,8H2,1-2H3,(H,15,18)
InChIKeyWEORSDPVBDIHGB-UHFFFAOYSA-N
MW389.19 g/mol
LogP2.16
Rot. Bonds3

About 1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide

1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106150517) has the molecular formula C13H16IN3O3 and a molecular weight of 389.19 g/mol. Its IUPAC name is 1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106150517
Molecular FormulaC13H16IN3O3
Molecular Weight389.19 g/mol
Exact Mass389.02
IUPAC Name1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc([N+](=O)[O-])c(I)c2)C1
InChIInChI=1S/C13H16IN3O3/c1-13(12(18)15-2)5-6-16(8-13)9-3-4-11(17(19)20)10(14)7-9/h3-4,7H,5-6,8H2,1-2H3,(H,15,18)
InChIKeyWEORSDPVBDIHGB-UHFFFAOYSA-N
XLogP2.16
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 52.16
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

1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318429
1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
N,3-dimethyl-1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidine-3-carboxamide
CID 106322383
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
1-[4-(hydroxymethyl)-3-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318999
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319048
1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318881
1-(2-fluoro-4-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321026
5-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 106318842

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide (CID 106150517) is 1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(c2ccc([N+](=O)[O-])c(I)c2)C1.
What is the InChIKey of 1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is WEORSDPVBDIHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O3/c1-13(12(18)15-2)5-6-16(8-13)9-3-4-11(17(19)20)10(14)7-9/h3-4,7H,5-6,8H2,1-2H3,(H,15,18).
What are the key properties of 1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 389.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106150517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).