1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine

C16H23N3O2 — CID 63254369

IUPAC1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
SMILESCc1ccc([N+](=O)[O-])cc1N1CCCCC1C1CCCN1
InChIInChI=1S/C16H23N3O2/c1-12-7-8-13(19(20)21)11-16(12)18-10-3-2-6-15(18)14-5-4-9-17-14/h7-8,11,14-15,17H,2-6,9-10H2,1H3
InChIKeyKXBWFDNBZSHNCU-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.01
Rot. Bonds3

About 1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine

1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine (PubChem CID 63254369) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
PubChem CID63254369
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
SMILESCc1ccc([N+](=O)[O-])cc1N1CCCCC1C1CCCN1
InChIInChI=1S/C16H23N3O2/c1-12-7-8-13(19(20)21)11-16(12)18-10-3-2-6-15(18)14-5-4-9-17-14/h7-8,11,14-15,17H,2-6,9-10H2,1H3
InChIKeyKXBWFDNBZSHNCU-UHFFFAOYSA-N
XLogP3.01
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.01
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

1-(2-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62274794
1-(4-bromo-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 63254283
1-(5-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 115471846
4-(2,5-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571301
N-methyl-1-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]methanamine
CID 63253758
(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676035
1-(3-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 104839330
5-methyl-4-nitro-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine
CID 83259903
methyl 2-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]acetate
CID 62590506
2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 104719959
2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 46786396
2-(2-pyrrolidin-2-ylpiperidin-1-yl)benzamide
CID 63254765

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine (CID 63254369) is 1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine is Cc1ccc([N+](=O)[O-])cc1N1CCCCC1C1CCCN1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine?
The InChIKey is KXBWFDNBZSHNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-7-8-13(19(20)21)11-16(12)18-10-3-2-6-15(18)14-5-4-9-17-14/h7-8,11,14-15,17H,2-6,9-10H2,1H3.
What are the key properties of 1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine?
1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine has a molecular weight of 289.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine is sourced from PubChem (CID 63254369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).