1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride

C15H16ClN3O2 — CID 22320984

IUPAC1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride
SMILESO=[N+]([O-])c1ccc(N2CCC([n+]3ccccc3)C2)cc1.[Cl-]
InChIInChI=1S/C15H16N3O2.ClH/c19-18(20)14-6-4-13(5-7-14)17-11-8-15(12-17)16-9-2-1-3-10-16;/h1-7,9-10,15H,8,11-12H2;1H/q+1;/p-1
InChIKeyRNPUDPRKBYHNBP-UHFFFAOYSA-M
MW305.77 g/mol
LogP-0.66
Rot. Bonds3

About 1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride

1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride (PubChem CID 22320984) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride.

Molecular Properties

Compound Name1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride
PubChem CID22320984
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride
SMILESO=[N+]([O-])c1ccc(N2CCC([n+]3ccccc3)C2)cc1.[Cl-]
InChIInChI=1S/C15H16N3O2.ClH/c19-18(20)14-6-4-13(5-7-14)17-11-8-15(12-17)16-9-2-1-3-10-16;/h1-7,9-10,15H,8,11-12H2;1H/q+1;/p-1
InChIKeyRNPUDPRKBYHNBP-UHFFFAOYSA-M
XLogP-0.66
TPSA50.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 21105631
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
3-ethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 81459759
2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56805165
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465446
2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 139389840
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride?
The IUPAC name of 1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride (CID 22320984) is 1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride.
What is the SMILES notation for 1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride?
The canonical SMILES for 1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride is O=[N+]([O-])c1ccc(N2CCC([n+]3ccccc3)C2)cc1.[Cl-].
What is the InChIKey of 1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride?
The InChIKey is RNPUDPRKBYHNBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N3O2.ClH/c19-18(20)14-6-4-13(5-7-14)17-11-8-15(12-17)16-9-2-1-3-10-16;/h1-7,9-10,15H,8,11-12H2;1H/q+1;/p-1.
What are the key properties of 1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride?
1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride has a molecular weight of 305.77 g/mol, XLogP of -0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-nitrophenyl)pyrrolidin-3-yl]pyridin-1-ium chloride is sourced from PubChem (CID 22320984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).