1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

C14H18N4O4 — CID 2959649

IUPAC1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCCC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O4/c19-13-3-1-9-17(13)10-2-8-15-14(20)16-11-4-6-12(7-5-11)18(21)22/h4-7H,1-3,8-10H2,(H2,15,16,20)
InChIKeyQPWQKNSSGGWCDA-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.73
Rot. Bonds6

About 1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (PubChem CID 2959649) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
PubChem CID2959649
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCCC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O4/c19-13-3-1-9-17(13)10-2-8-15-14(20)16-11-4-6-12(7-5-11)18(21)22/h4-7H,1-3,8-10H2,(H2,15,16,20)
InChIKeyQPWQKNSSGGWCDA-UHFFFAOYSA-N
XLogP1.73
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (CID 2959649) is 1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is O=C(NCCCN1CCCC1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The InChIKey is QPWQKNSSGGWCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c19-13-3-1-9-17(13)10-2-8-15-14(20)16-11-4-6-12(7-5-11)18(21)22/h4-7H,1-3,8-10H2,(H2,15,16,20).
What are the key properties of 1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea has a molecular weight of 306.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is sourced from PubChem (CID 2959649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).