5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]

C18H19N3O3 — CID 71193686

IUPAC5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccc2c(c1)C1(CCN(c3cc([N+](=O)[O-])ccn3)CC1)OC2
InChIInChI=1S/C18H19N3O3/c1-13-2-3-14-12-24-18(16(14)10-13)5-8-20(9-6-18)17-11-15(21(22)23)4-7-19-17/h2-4,7,10-11H,5-6,8-9,12H2,1H3
InChIKeyLZAQPERDKCSCFS-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.32
Rot. Bonds2

About 5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]

5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 71193686) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID71193686
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccc2c(c1)C1(CCN(c3cc([N+](=O)[O-])ccn3)CC1)OC2
InChIInChI=1S/C18H19N3O3/c1-13-2-3-14-12-24-18(16(14)10-13)5-8-20(9-6-18)17-11-15(21(22)23)4-7-19-17/h2-4,7,10-11H,5-6,8-9,12H2,1H3
InChIKeyLZAQPERDKCSCFS-UHFFFAOYSA-N
XLogP3.32
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 82120293
(1S)-1'-(4-nitro-2-pyridinyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carbonitrile
CID 71193691
methyl 1'-(4-nitro-2-pyridinyl)spiro[2,3-dihydrochromene-4,4'-piperidine]-2-carboxylate
CID 71193436
2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 63309676
1-[1-(4-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
CID 113360794
3-ethyl-1-(4-nitro-2-pyridinyl)piperidin-4-amine
CID 81460791
ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 62006232
1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 27306784
1-(2,4-dimethylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 3713602
1-(4-nitro-2-pyridinyl)-3,4-dihydro-2H-quinoline
CID 82120294
5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione
CID 3823487
2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-6-nitro-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 19018637

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 71193686) is 5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine] is Cc1ccc2c(c1)C1(CCN(c3cc([N+](=O)[O-])ccn3)CC1)OC2.
What is the InChIKey of 5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is LZAQPERDKCSCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13-2-3-14-12-24-18(16(14)10-13)5-8-20(9-6-18)17-11-15(21(22)23)4-7-19-17/h2-4,7,10-11H,5-6,8-9,12H2,1H3.
What are the key properties of 5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 325.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1'-(4-nitro-2-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 71193686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).