N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C18H14N4O5 — CID 1219031

IUPACN-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NN=Cc1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C18H14N4O5/c1-11-16(17(21-27-11)13-5-3-2-4-6-13)18(24)20-19-10-12-7-8-14(22(25)26)15(23)9-12/h2-10,23H,1H3,(H,20,24)
InChIKeyDVENRFXFSVYJAQ-UHFFFAOYSA-N
MW366.33 g/mol
LogP3.03
Rot. Bonds5

About N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 1219031) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID1219031
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC NameN-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NN=Cc1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C18H14N4O5/c1-11-16(17(21-27-11)13-5-3-2-4-6-13)18(24)20-19-10-12-7-8-14(22(25)26)15(23)9-12/h2-10,23H,1H3,(H,20,24)
InChIKeyDVENRFXFSVYJAQ-UHFFFAOYSA-N
XLogP3.03
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 1219031) is N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NN=Cc1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is DVENRFXFSVYJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5/c1-11-16(17(21-27-11)13-5-3-2-4-6-13)18(24)20-19-10-12-7-8-14(22(25)26)15(23)9-12/h2-10,23H,1H3,(H,20,24).
What are the key properties of N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 366.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1219031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).