(4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone

C18H18N2O4 — CID 2898518

IUPAC(4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIInChI=1S/C18H18N2O4/c1-24-15-7-4-13(5-8-15)18(21)16-12-14(20(22)23)6-9-17(16)19-10-2-3-11-19/h4-9,12H,2-3,10-11H2,1H3
InChIKeyWKDWWDBVIZJFSS-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.43
Rot. Bonds5

About (4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone

(4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone (PubChem CID 2898518) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
PubChem CID2898518
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIInChI=1S/C18H18N2O4/c1-24-15-7-4-13(5-8-15)18(21)16-12-14(20(22)23)6-9-17(16)19-10-2-3-11-19/h4-9,12H,2-3,10-11H2,1H3
InChIKeyWKDWWDBVIZJFSS-UHFFFAOYSA-N
XLogP3.43
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of (4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone (CID 2898518) is (4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone is COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is WKDWWDBVIZJFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-24-15-7-4-13(5-8-15)18(21)16-12-14(20(22)23)6-9-17(16)19-10-2-3-11-19/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of (4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
(4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 326.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 2898518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).