6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one

C15H20N4O3 — CID 58884993

IUPAC6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one
SMILESCC(C)N1CCC(n2c(=O)[nH]c3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C15H20N4O3/c1-10(2)17-7-5-11(6-8-17)18-14-4-3-12(19(21)22)9-13(14)16-15(18)20/h3-4,9-11H,5-8H2,1-2H3,(H,16,20)
InChIKeyIDHDORIBIYNLOO-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.28
Rot. Bonds3

About 6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one

6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one (PubChem CID 58884993) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one
PubChem CID58884993
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one
SMILESCC(C)N1CCC(n2c(=O)[nH]c3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C15H20N4O3/c1-10(2)17-7-5-11(6-8-17)18-14-4-3-12(19(21)22)9-13(14)16-15(18)20/h3-4,9-11H,5-8H2,1-2H3,(H,16,20)
InChIKeyIDHDORIBIYNLOO-UHFFFAOYSA-N
XLogP2.28
TPSA84.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one?
The IUPAC name of 6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one (CID 58884993) is 6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one is CC(C)N1CCC(n2c(=O)[nH]c3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of 6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one?
The InChIKey is IDHDORIBIYNLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-10(2)17-7-5-11(6-8-17)18-14-4-3-12(19(21)22)9-13(14)16-15(18)20/h3-4,9-11H,5-8H2,1-2H3,(H,16,20).
What are the key properties of 6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one?
6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one has a molecular weight of 304.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 58884993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).