1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea

C9H11FN4O3 — CID 75519136

IUPAC1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea
SMILESO=C(NCCCF)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H11FN4O3/c10-3-1-4-12-9(15)13-7-2-5-11-6-8(7)14(16)17/h2,5-6H,1,3-4H2,(H2,11,12,13,15)
InChIKeyZWFKLRFVNHUDFW-UHFFFAOYSA-N
MW242.21 g/mol
LogP1.47
Rot. Bonds5

About 1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea

1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea (PubChem CID 75519136) has the molecular formula C9H11FN4O3 and a molecular weight of 242.21 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea
PubChem CID75519136
Molecular FormulaC9H11FN4O3
Molecular Weight242.21 g/mol
Exact Mass242.08
IUPAC Name1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea
SMILESO=C(NCCCF)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H11FN4O3/c10-3-1-4-12-9(15)13-7-2-5-11-6-8(7)14(16)17/h2,5-6H,1,3-4H2,(H2,11,12,13,15)
InChIKeyZWFKLRFVNHUDFW-UHFFFAOYSA-N
XLogP1.47
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 51.47
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-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea?
The IUPAC name of 1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea (CID 75519136) is 1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea.
What is the SMILES notation for 1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea?
The canonical SMILES for 1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea is O=C(NCCCF)Nc1ccncc1[N+](=O)[O-].
What is the InChIKey of 1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea?
The InChIKey is ZWFKLRFVNHUDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4O3/c10-3-1-4-12-9(15)13-7-2-5-11-6-8(7)14(16)17/h2,5-6H,1,3-4H2,(H2,11,12,13,15).
What are the key properties of 1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea?
1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea has a molecular weight of 242.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea is sourced from PubChem (CID 75519136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).