(5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone

C17H16N2O3 — CID 2899100

IUPAC(5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C17H16N2O3/c20-17(13-6-2-1-3-7-13)15-12-14(19(21)22)8-9-16(15)18-10-4-5-11-18/h1-3,6-9,12H,4-5,10-11H2
InChIKeyGGILXIWGGIKHNP-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.43
Rot. Bonds4

About (5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone

(5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone (PubChem CID 2899100) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone.

Molecular Properties

Compound Name(5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone
PubChem CID2899100
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C17H16N2O3/c20-17(13-6-2-1-3-7-13)15-12-14(19(21)22)8-9-16(15)18-10-4-5-11-18/h1-3,6-9,12H,4-5,10-11H2
InChIKeyGGILXIWGGIKHNP-UHFFFAOYSA-N
XLogP3.43
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone?
The IUPAC name of (5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone (CID 2899100) is (5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone.
What is the SMILES notation for (5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone?
The canonical SMILES for (5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone is O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of (5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone?
The InChIKey is GGILXIWGGIKHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-17(13-6-2-1-3-7-13)15-12-14(19(21)22)8-9-16(15)18-10-4-5-11-18/h1-3,6-9,12H,4-5,10-11H2.
What are the key properties of (5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone?
(5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone has a molecular weight of 296.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2-pyrrolidin-1-ylphenyl)-phenylmethanone is sourced from PubChem (CID 2899100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).