1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea

C13H10ClN3O4 — CID 3791448

IUPAC1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cc(Cl)c([N+](=O)[O-])cc1O
InChIInChI=1S/C13H10ClN3O4/c14-9-6-10(12(18)7-11(9)17(20)21)16-13(19)15-8-4-2-1-3-5-8/h1-7,18H,(H2,15,16,19)
InChIKeyASMCVDDUQQZBFK-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.60
Rot. Bonds3

About 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea

1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea (PubChem CID 3791448) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea
PubChem CID3791448
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cc(Cl)c([N+](=O)[O-])cc1O
InChIInChI=1S/C13H10ClN3O4/c14-9-6-10(12(18)7-11(9)17(20)21)16-13(19)15-8-4-2-1-3-5-8/h1-7,18H,(H2,15,16,19)
InChIKeyASMCVDDUQQZBFK-UHFFFAOYSA-N
XLogP3.60
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.60
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-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea?
The IUPAC name of 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea (CID 3791448) is 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea.
What is the SMILES notation for 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea?
The canonical SMILES for 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea is O=C(Nc1ccccc1)Nc1cc(Cl)c([N+](=O)[O-])cc1O.
What is the InChIKey of 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea?
The InChIKey is ASMCVDDUQQZBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c14-9-6-10(12(18)7-11(9)17(20)21)16-13(19)15-8-4-2-1-3-5-8/h1-7,18H,(H2,15,16,19).
What are the key properties of 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea?
1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea has a molecular weight of 307.69 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea is sourced from PubChem (CID 3791448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).