1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea

C8H7N5O7 — CID 135501931

IUPAC1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea
SMILESO=C(NO)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H7N5O7/c14-7-4(3-9-10-8(15)11-16)1-5(12(17)18)2-6(7)13(19)20/h1-3,14,16H,(H2,10,11,15)/b9-3+
InChIKeyWZFWZLSDPPTXBN-YCRREMRBSA-N
MW285.17 g/mol
LogP0.23
Rot. Bonds4

About 1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea

1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea (PubChem CID 135501931) has the molecular formula C8H7N5O7 and a molecular weight of 285.17 g/mol. Its IUPAC name is 1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea
PubChem CID135501931
Molecular FormulaC8H7N5O7
Molecular Weight285.17 g/mol
Exact Mass285.03
IUPAC Name1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea
SMILESO=C(NO)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H7N5O7/c14-7-4(3-9-10-8(15)11-16)1-5(12(17)18)2-6(7)13(19)20/h1-3,14,16H,(H2,10,11,15)/b9-3+
InChIKeyWZFWZLSDPPTXBN-YCRREMRBSA-N
XLogP0.23
TPSA180.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea?
The IUPAC name of 1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea (CID 135501931) is 1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea.
What is the SMILES notation for 1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea?
The canonical SMILES for 1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea is O=C(NO)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea?
The InChIKey is WZFWZLSDPPTXBN-YCRREMRBSA-N. The full InChI is InChI=1S/C8H7N5O7/c14-7-4(3-9-10-8(15)11-16)1-5(12(17)18)2-6(7)13(19)20/h1-3,14,16H,(H2,10,11,15)/b9-3+.
What are the key properties of 1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea?
1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea has a molecular weight of 285.17 g/mol, XLogP of 0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]urea is sourced from PubChem (CID 135501931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).