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

C12H15IN2O2 — CID 103704702

IUPAC1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
SMILESCC1(C)CCN(c2ccc([N+](=O)[O-])c(I)c2)C1
InChIInChI=1S/C12H15IN2O2/c1-12(2)5-6-14(8-12)9-3-4-11(15(16)17)10(13)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyIFJBALRLTLIWLP-UHFFFAOYSA-N
MW346.17 g/mol
LogP3.44
Rot. Bonds2

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

1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine (PubChem CID 103704702) has the molecular formula C12H15IN2O2 and a molecular weight of 346.17 g/mol. Its IUPAC name is 1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine.

Molecular Properties

Compound Name1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
PubChem CID103704702
Molecular FormulaC12H15IN2O2
Molecular Weight346.17 g/mol
Exact Mass346.02
IUPAC Name1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
SMILESCC1(C)CCN(c2ccc([N+](=O)[O-])c(I)c2)C1
InChIInChI=1S/C12H15IN2O2/c1-12(2)5-6-14(8-12)9-3-4-11(15(16)17)10(13)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyIFJBALRLTLIWLP-UHFFFAOYSA-N
XLogP3.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 53.44
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

1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150517
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
CID 47279827
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 114057879
4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione
CID 106494572
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 63670396

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine?
The IUPAC name of 1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine (CID 103704702) is 1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine.
What is the SMILES notation for 1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine?
The canonical SMILES for 1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine is CC1(C)CCN(c2ccc([N+](=O)[O-])c(I)c2)C1.
What is the InChIKey of 1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine?
The InChIKey is IFJBALRLTLIWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O2/c1-12(2)5-6-14(8-12)9-3-4-11(15(16)17)10(13)7-9/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine?
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine has a molecular weight of 346.17 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine is sourced from PubChem (CID 103704702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).