[3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone

C14H13N3O4 — CID 99826031

IUPAC[3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H13N3O4/c18-14(13-2-1-7-15-13)16-8-12(9-16)21-11-5-3-10(4-6-11)17(19)20/h1-7,12,15H,8-9H2
InChIKeyLDEWZYJFNKNTEZ-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.83
Rot. Bonds4

About [3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone

[3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 99826031) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID99826031
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name[3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H13N3O4/c18-14(13-2-1-7-15-13)16-8-12(9-16)21-11-5-3-10(4-6-11)17(19)20/h1-7,12,15H,8-9H2
InChIKeyLDEWZYJFNKNTEZ-UHFFFAOYSA-N
XLogP1.83
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
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'}

Analyze [3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 99826031) is [3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is LDEWZYJFNKNTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(13-2-1-7-15-13)16-8-12(9-16)21-11-5-3-10(4-6-11)17(19)20/h1-7,12,15H,8-9H2.
What are the key properties of [3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 287.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)azetidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 99826031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).