1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C19H16N4O4 — CID 44580667

IUPAC1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C19H16N4O4/c24-17-13-3-1-2-4-14(13)19(27-17)7-9-22(10-8-19)18-20-15-6-5-12(23(25)26)11-16(15)21-18/h1-6,11H,7-10H2,(H,20,21)
InChIKeyOBVAJNQUCKHYDD-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.14
Rot. Bonds2

About 1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 44580667) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID44580667
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C19H16N4O4/c24-17-13-3-1-2-4-14(13)19(27-17)7-9-22(10-8-19)18-20-15-6-5-12(23(25)26)11-16(15)21-18/h1-6,11H,7-10H2,(H,20,21)
InChIKeyOBVAJNQUCKHYDD-UHFFFAOYSA-N
XLogP3.14
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-(6-chloro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 22325336
1'-(6-isocyano-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 20587800
8-methylidene-2-(6-nitro-1H-benzimidazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 159454094
(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
CID 767026
3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
CID 114680961
1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine
CID 103976849
3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 75511389
(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 75456718
3-ethyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-amine
CID 81452206
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
1'-(6-pyridin-3-yl-1H-benzimidazol-2-yl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 142147306

Frequently Asked Questions

What is the IUPAC name of 1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 44580667) is 1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is OBVAJNQUCKHYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c24-17-13-3-1-2-4-14(13)19(27-17)7-9-22(10-8-19)18-20-15-6-5-12(23(25)26)11-16(15)21-18/h1-6,11H,7-10H2,(H,20,21).
What are the key properties of 1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 364.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(6-nitro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 44580667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).