[3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone

C16H15IN4O3 — CID 133404565

IUPAC[3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCC(Nc2ccc(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H15IN4O3/c17-11-4-5-13(15(9-11)21(23)24)19-12-6-8-20(10-12)16(22)14-3-1-2-7-18-14/h1-5,7,9,12,19H,6,8,10H2
InChIKeyJYHYLATVNRQGBR-UHFFFAOYSA-N
MW438.23 g/mol
LogP2.92
Rot. Bonds4

About [3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone

[3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 133404565) has the molecular formula C16H15IN4O3 and a molecular weight of 438.23 g/mol. Its IUPAC name is [3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone
PubChem CID133404565
Molecular FormulaC16H15IN4O3
Molecular Weight438.23 g/mol
Exact Mass438.02
IUPAC Name[3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCC(Nc2ccc(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H15IN4O3/c17-11-4-5-13(15(9-11)21(23)24)19-12-6-8-20(10-12)16(22)14-3-1-2-7-18-14/h1-5,7,9,12,19H,6,8,10H2
InChIKeyJYHYLATVNRQGBR-UHFFFAOYSA-N
XLogP2.92
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
CID 133273494
[3-[(4-methyl-3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133367516
5-fluoro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 133404555
N-(4-iodo-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 66065475
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile
CID 133404584
[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133404509
pyridin-2-yl-[3-(quinolin-2-ylamino)pyrrolidin-1-yl]methanone
CID 133404500
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
(3-aminopyrrolidin-1-yl)-pyridin-2-ylmethanone
CID 59657975
[(3R)-3-aminopyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 53256401
3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 75433556

Frequently Asked Questions

What is the IUPAC name of [3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone (CID 133404565) is [3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCC(Nc2ccc(I)cc2[N+](=O)[O-])C1.
What is the InChIKey of [3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is JYHYLATVNRQGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN4O3/c17-11-4-5-13(15(9-11)21(23)24)19-12-6-8-20(10-12)16(22)14-3-1-2-7-18-14/h1-5,7,9,12,19H,6,8,10H2.
What are the key properties of [3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone?
[3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 438.23 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 133404565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).