2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone

C15H17IN2O3 — CID 65319042

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1I)N1CCCC2CCCC21
InChIInChI=1S/C15H17IN2O3/c16-13-7-6-11(18(20)21)9-12(13)15(19)17-8-2-4-10-3-1-5-14(10)17/h6-7,9-10,14H,1-5,8H2
InChIKeyJXCOEIXFFZMBRY-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.60
Rot. Bonds2

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone (PubChem CID 65319042) has the molecular formula C15H17IN2O3 and a molecular weight of 400.22 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone
PubChem CID65319042
Molecular FormulaC15H17IN2O3
Molecular Weight400.22 g/mol
Exact Mass400.03
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1I)N1CCCC2CCCC21
InChIInChI=1S/C15H17IN2O3/c16-13-7-6-11(18(20)21)9-12(13)15(19)17-8-2-4-10-3-1-5-14(10)17/h6-7,9-10,14H,1-5,8H2
InChIKeyJXCOEIXFFZMBRY-UHFFFAOYSA-N
XLogP3.60
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 9489435
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399
[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
(2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone
CID 86798356
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-5-nitrophenyl)methanone
CID 102679221
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-4-nitrophenyl)methanone
CID 102679493
4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608251
2-iodo-5-nitrobenzoic acid
CID 3848745
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9338936
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone (CID 65319042) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1I)N1CCCC2CCCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone?
The InChIKey is JXCOEIXFFZMBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O3/c16-13-7-6-11(18(20)21)9-12(13)15(19)17-8-2-4-10-3-1-5-14(10)17/h6-7,9-10,14H,1-5,8H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone has a molecular weight of 400.22 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone is sourced from PubChem (CID 65319042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).