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

C19H16N4O5 — CID 1019708

IUPACN-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2c(-c3ccccc3)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O5/c1-12-17(18(22-28-12)14-6-4-3-5-7-14)19(24)21-20-11-13-8-9-16(27-2)15(10-13)23(25)26/h3-11H,1-2H3,(H,21,24)
InChIKeyAQTKJHWWXRZOKR-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.33
Rot. Bonds6

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

N-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 1019708) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID1019708
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2c(-c3ccccc3)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O5/c1-12-17(18(22-28-12)14-6-4-3-5-7-14)19(24)21-20-11-13-8-9-16(27-2)15(10-13)23(25)26/h3-11H,1-2H3,(H,21,24)
InChIKeyAQTKJHWWXRZOKR-UHFFFAOYSA-N
XLogP3.33
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
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-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 1019708) is N-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is COc1ccc(C=NNC(=O)c2c(-c3ccccc3)noc2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is AQTKJHWWXRZOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-12-17(18(22-28-12)14-6-4-3-5-7-14)19(24)21-20-11-13-8-9-16(27-2)15(10-13)23(25)26/h3-11H,1-2H3,(H,21,24).
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 380.36 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1019708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).