3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C20H20N4O5 — CID 10408431

IUPAC3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C20H20N4O5/c25-20-21-15-3-1-2-4-16(15)23(20)14-5-7-22(8-6-14)11-13-9-18-19(29-12-28-18)10-17(13)24(26)27/h1-4,9-10,14H,5-8,11-12H2,(H,21,25)
InChIKeyQNZYTMYANPSPES-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.80
Rot. Bonds4

About 3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10408431) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10408431
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C20H20N4O5/c25-20-21-15-3-1-2-4-16(15)23(20)14-5-7-22(8-6-14)11-13-9-18-19(29-12-28-18)10-17(13)24(26)27/h1-4,9-10,14H,5-8,11-12H2,(H,21,25)
InChIKeyQNZYTMYANPSPES-UHFFFAOYSA-N
XLogP2.80
TPSA102.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10408431) is 3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1.
What is the InChIKey of 3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QNZYTMYANPSPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c25-20-21-15-3-1-2-4-16(15)23(20)14-5-7-22(8-6-14)11-13-9-18-19(29-12-28-18)10-17(13)24(26)27/h1-4,9-10,14H,5-8,11-12H2,(H,21,25).
What are the key properties of 3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 396.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10408431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).