1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea

C17H12FN3O4 — CID 3576484

IUPAC1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)Nc1cccc2c(O)cccc12
InChIInChI=1S/C17H12FN3O4/c18-13-8-7-10(9-15(13)21(24)25)19-17(23)20-14-5-1-4-12-11(14)3-2-6-16(12)22/h1-9,22H,(H2,19,20,23)
InChIKeyJBEXAUGXKSOCJF-UHFFFAOYSA-N
MW341.30 g/mol
LogP4.24
Rot. Bonds3

About 1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea

1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea (PubChem CID 3576484) has the molecular formula C17H12FN3O4 and a molecular weight of 341.30 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea
PubChem CID3576484
Molecular FormulaC17H12FN3O4
Molecular Weight341.30 g/mol
Exact Mass341.08
IUPAC Name1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea
SMILESO=C(Nc1ccc(F)c([N+](=O)[O-])c1)Nc1cccc2c(O)cccc12
InChIInChI=1S/C17H12FN3O4/c18-13-8-7-10(9-15(13)21(24)25)19-17(23)20-14-5-1-4-12-11(14)3-2-6-16(12)22/h1-9,22H,(H2,19,20,23)
InChIKeyJBEXAUGXKSOCJF-UHFFFAOYSA-N
XLogP4.24
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 54.24
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea (CID 3576484) is 1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea is O=C(Nc1ccc(F)c([N+](=O)[O-])c1)Nc1cccc2c(O)cccc12.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea?
The InChIKey is JBEXAUGXKSOCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O4/c18-13-8-7-10(9-15(13)21(24)25)19-17(23)20-14-5-1-4-12-11(14)3-2-6-16(12)22/h1-9,22H,(H2,19,20,23).
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea?
1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea has a molecular weight of 341.30 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-3-(5-hydroxynaphthalen-1-yl)urea is sourced from PubChem (CID 3576484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).