1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea

C13H10BrN3O4 — CID 21184715

IUPAC1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H10BrN3O4/c14-8-2-1-3-9(6-8)15-13(19)16-11-5-4-10(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
InChIKeyLYGPWVRHLXLGNP-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.71
Rot. Bonds3

About 1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea

1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea (PubChem CID 21184715) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
PubChem CID21184715
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H10BrN3O4/c14-8-2-1-3-9(6-8)15-13(19)16-11-5-4-10(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
InChIKeyLYGPWVRHLXLGNP-UHFFFAOYSA-N
XLogP3.71
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea (CID 21184715) is 1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea is O=C(Nc1cccc(Br)c1)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
The InChIKey is LYGPWVRHLXLGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c14-8-2-1-3-9(6-8)15-13(19)16-11-5-4-10(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19).
What are the key properties of 1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea?
1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea has a molecular weight of 352.14 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea is sourced from PubChem (CID 21184715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).