4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride

C17H21Cl2N3O2 — CID 21499420

IUPAC4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride
SMILESCC1(C)NC(c2cccc([N+](=O)[O-])c2)CC1c1ccncc1.Cl.Cl
InChIInChI=1S/C17H19N3O2.2ClH/c1-17(2)15(12-6-8-18-9-7-12)11-16(19-17)13-4-3-5-14(10-13)20(21)22;;/h3-10,15-16,19H,11H2,1-2H3;2*1H
InChIKeyTUOGGNUQLUCQJY-UHFFFAOYSA-N
MW370.28 g/mol
LogP4.43
Rot. Bonds3

About 4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride

4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride (PubChem CID 21499420) has the molecular formula C17H21Cl2N3O2 and a molecular weight of 370.28 g/mol. Its IUPAC name is 4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride.

Molecular Properties

Compound Name4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride
PubChem CID21499420
Molecular FormulaC17H21Cl2N3O2
Molecular Weight370.28 g/mol
Exact Mass369.10
IUPAC Name4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride
SMILESCC1(C)NC(c2cccc([N+](=O)[O-])c2)CC1c1ccncc1.Cl.Cl
InChIInChI=1S/C17H19N3O2.2ClH/c1-17(2)15(12-6-8-18-9-7-12)11-16(19-17)13-4-3-5-14(10-13)20(21)22;;/h3-10,15-16,19H,11H2,1-2H3;2*1H
InChIKeyTUOGGNUQLUCQJY-UHFFFAOYSA-N
XLogP4.43
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3S,5R)-5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine
CID 3058152
4-[(3R,5S)-5-(4-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]pyridine
CID 12621391
N-[4-(5,5-dimethyl-4-pyridin-4-ylpyrrolidin-2-yl)phenyl]acetamide
CID 12621398
4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione
CID 74604471
4,4-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 66228283
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
(3-nitrophenyl)cycloheptane
CID 142001294
(6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one
CID 86334218
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81416951

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride?
The IUPAC name of 4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride (CID 21499420) is 4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride.
What is the SMILES notation for 4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride?
The canonical SMILES for 4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride is CC1(C)NC(c2cccc([N+](=O)[O-])c2)CC1c1ccncc1.Cl.Cl.
What is the InChIKey of 4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride?
The InChIKey is TUOGGNUQLUCQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2.2ClH/c1-17(2)15(12-6-8-18-9-7-12)11-16(19-17)13-4-3-5-14(10-13)20(21)22;;/h3-10,15-16,19H,11H2,1-2H3;2*1H.
What are the key properties of 4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride?
4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride has a molecular weight of 370.28 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-5-(3-nitrophenyl)pyrrolidin-3-yl]pyridine;dihydrochloride is sourced from PubChem (CID 21499420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).