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

C15H12N6O7 — CID 135533138

IUPAC1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H12N6O7/c22-13-3-1-11(20(25)26)5-9(13)7-16-18-15(24)19-17-8-10-6-12(21(27)28)2-4-14(10)23/h1-8,22-23H,(H2,18,19,24)/b16-7+,17-8+
InChIKeyAGXAWFUOKZXSAF-GDWCLCACSA-N
MW388.30 g/mol
LogP1.58
Rot. Bonds6

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

1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea (PubChem CID 135533138) has the molecular formula C15H12N6O7 and a molecular weight of 388.30 g/mol. Its IUPAC name is 1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea
PubChem CID135533138
Molecular FormulaC15H12N6O7
Molecular Weight388.30 g/mol
Exact Mass388.08
IUPAC Name1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H12N6O7/c22-13-3-1-11(20(25)26)5-9(13)7-16-18-15(24)19-17-8-10-6-12(21(27)28)2-4-14(10)23/h1-8,22-23H,(H2,18,19,24)/b16-7+,17-8+
InChIKeyAGXAWFUOKZXSAF-GDWCLCACSA-N
XLogP1.58
TPSA192.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The IUPAC name of 1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea (CID 135533138) is 1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for 1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The canonical SMILES for 1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The InChIKey is AGXAWFUOKZXSAF-GDWCLCACSA-N. The full InChI is InChI=1S/C15H12N6O7/c22-13-3-1-11(20(25)26)5-9(13)7-16-18-15(24)19-17-8-10-6-12(21(27)28)2-4-14(10)23/h1-8,22-23H,(H2,18,19,24)/b16-7+,17-8+.
What are the key properties of 1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea has a molecular weight of 388.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 135533138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).