(4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

C19H19N3O4 — CID 90349955

IUPAC(4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESNc1ccc(C(=O)N2CCC3(CC2)OCc2ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4/c20-16-6-5-13(11-17(16)22(24)25)18(23)21-9-7-19(8-10-21)15-4-2-1-3-14(15)12-26-19/h1-6,11H,7-10,12,20H2
InChIKeyHFVZDENOMKZNND-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.84
Rot. Bonds2

About (4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

(4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 90349955) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
PubChem CID90349955
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESNc1ccc(C(=O)N2CCC3(CC2)OCc2ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4/c20-16-6-5-13(11-17(16)22(24)25)18(23)21-9-7-19(8-10-21)15-4-2-1-3-14(15)12-26-19/h1-6,11H,7-10,12,20H2
InChIKeyHFVZDENOMKZNND-UHFFFAOYSA-N
XLogP2.84
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile
CID 90350317
(4-fluoro-3-methylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 154839329
[4-(2-methylphenyl)phenyl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 78322224
1-benzothiophen-2-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 25210797
N-[4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]cyclopropanecarboxamide
CID 90350182
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394866
4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide
CID 95177190
(3-amino-4-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358237
(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 10046387
(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574291

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The IUPAC name of (4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 90349955) is (4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is Nc1ccc(C(=O)N2CCC3(CC2)OCc2ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The InChIKey is HFVZDENOMKZNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c20-16-6-5-13(11-17(16)22(24)25)18(23)21-9-7-19(8-10-21)15-4-2-1-3-14(15)12-26-19/h1-6,11H,7-10,12,20H2.
What are the key properties of (4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
(4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 353.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 90349955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).