1,3-bis(4-hydroxy-3-nitrophenyl)urea

C13H10N4O7 — CID 172880241

IUPAC1,3-bis(4-hydroxy-3-nitrophenyl)urea
SMILESO=C(Nc1ccc(O)c([N+](=O)[O-])c1)Nc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O7/c18-11-3-1-7(5-9(11)16(21)22)14-13(20)15-8-2-4-12(19)10(6-8)17(23)24/h1-6,18-19H,(H2,14,15,20)
InChIKeyNRPIHPIFXCGGMR-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.56
Rot. Bonds4

About 1,3-bis(4-hydroxy-3-nitrophenyl)urea

1,3-bis(4-hydroxy-3-nitrophenyl)urea (PubChem CID 172880241) has the molecular formula C13H10N4O7 and a molecular weight of 334.24 g/mol. Its IUPAC name is 1,3-bis(4-hydroxy-3-nitrophenyl)urea.

Molecular Properties

Compound Name1,3-bis(4-hydroxy-3-nitrophenyl)urea
PubChem CID172880241
Molecular FormulaC13H10N4O7
Molecular Weight334.24 g/mol
Exact Mass334.05
IUPAC Name1,3-bis(4-hydroxy-3-nitrophenyl)urea
SMILESO=C(Nc1ccc(O)c([N+](=O)[O-])c1)Nc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O7/c18-11-3-1-7(5-9(11)16(21)22)14-13(20)15-8-2-4-12(19)10(6-8)17(23)24/h1-6,18-19H,(H2,14,15,20)
InChIKeyNRPIHPIFXCGGMR-UHFFFAOYSA-N
XLogP2.56
TPSA167.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-bis(4-hydroxy-3-nitrophenyl)urea?
The IUPAC name of 1,3-bis(4-hydroxy-3-nitrophenyl)urea (CID 172880241) is 1,3-bis(4-hydroxy-3-nitrophenyl)urea.
What is the SMILES notation for 1,3-bis(4-hydroxy-3-nitrophenyl)urea?
The canonical SMILES for 1,3-bis(4-hydroxy-3-nitrophenyl)urea is O=C(Nc1ccc(O)c([N+](=O)[O-])c1)Nc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1,3-bis(4-hydroxy-3-nitrophenyl)urea?
The InChIKey is NRPIHPIFXCGGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O7/c18-11-3-1-7(5-9(11)16(21)22)14-13(20)15-8-2-4-12(19)10(6-8)17(23)24/h1-6,18-19H,(H2,14,15,20).
What are the key properties of 1,3-bis(4-hydroxy-3-nitrophenyl)urea?
1,3-bis(4-hydroxy-3-nitrophenyl)urea has a molecular weight of 334.24 g/mol, XLogP of 2.56, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-hydroxy-3-nitrophenyl)urea is sourced from PubChem (CID 172880241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).