1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea

C14H20N4O3 — CID 2968203

IUPAC1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESO=C(NCCCN1CCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c19-14(15-8-5-11-17-9-3-4-10-17)16-12-6-1-2-7-13(12)18(20)21/h1-2,6-7H,3-5,8-11H2,(H2,15,16,19)
InChIKeyUPIZBROYJVLFAC-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.20
Rot. Bonds6

About 1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea

1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 2968203) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
PubChem CID2968203
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESO=C(NCCCN1CCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c19-14(15-8-5-11-17-9-3-4-10-17)16-12-6-1-2-7-13(12)18(20)21/h1-2,6-7H,3-5,8-11H2,(H2,15,16,19)
InChIKeyUPIZBROYJVLFAC-UHFFFAOYSA-N
XLogP2.20
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea 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 1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea (CID 2968203) is 1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea is O=C(NCCCN1CCCC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is UPIZBROYJVLFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c19-14(15-8-5-11-17-9-3-4-10-17)16-12-6-1-2-7-13(12)18(20)21/h1-2,6-7H,3-5,8-11H2,(H2,15,16,19).
What are the key properties of 1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea?
1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 292.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 2968203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).