[3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone

C16H19N3O4 — CID 551109

IUPAC[3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(C(=O)N2CCCC2)cc([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C16H19N3O4/c20-15(17-5-1-2-6-17)12-9-13(11-14(10-12)19(22)23)16(21)18-7-3-4-8-18/h9-11H,1-8H2
InChIKeyIPRDGLHFKHQCBE-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.07
Rot. Bonds3

About [3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone

[3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 551109) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is [3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID551109
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name[3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(C(=O)N2CCCC2)cc([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C16H19N3O4/c20-15(17-5-1-2-6-17)12-9-13(11-14(10-12)19(22)23)16(21)18-7-3-4-8-18/h9-11H,1-8H2
InChIKeyIPRDGLHFKHQCBE-UHFFFAOYSA-N
XLogP2.07
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone (CID 551109) is [3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(C(=O)N2CCCC2)cc([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of [3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is IPRDGLHFKHQCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-15(17-5-1-2-6-17)12-9-13(11-14(10-12)19(22)23)16(21)18-7-3-4-8-18/h9-11H,1-8H2.
What are the key properties of [3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone?
[3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 317.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 551109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).