N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C17H13ClN4O6 — CID 135731111

IUPACN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H13ClN4O6/c18-11-5-10(17(25)13(6-11)22(26)27)7-19-20-15(23)8-21-12-3-1-2-4-14(12)28-9-16(21)24/h1-7,25H,8-9H2,(H,20,23)/b19-7+
InChIKeyUPDYGJKPVFULSN-FBCYGCLPSA-N
MW404.77 g/mol
LogP1.83
Rot. Bonds5

About N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 135731111) has the molecular formula C17H13ClN4O6 and a molecular weight of 404.77 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID135731111
Molecular FormulaC17H13ClN4O6
Molecular Weight404.77 g/mol
Exact Mass404.05
IUPAC NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H13ClN4O6/c18-11-5-10(17(25)13(6-11)22(26)27)7-19-20-15(23)8-21-12-3-1-2-4-14(12)28-9-16(21)24/h1-7,25H,8-9H2,(H,20,23)/b19-7+
InChIKeyUPDYGJKPVFULSN-FBCYGCLPSA-N
XLogP1.83
TPSA134.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.77
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 153408141
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731113
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
CID 135725782
2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate
CID 8982308
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 171985513
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-cyanoacetamide
CID 3254960
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731119
N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135404639
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 135827890
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135578991
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135783800
(3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135593357

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 135731111) is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccccc21)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is UPDYGJKPVFULSN-FBCYGCLPSA-N. The full InChI is InChI=1S/C17H13ClN4O6/c18-11-5-10(17(25)13(6-11)22(26)27)7-19-20-15(23)8-21-12-3-1-2-4-14(12)28-9-16(21)24/h1-7,25H,8-9H2,(H,20,23)/b19-7+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 404.77 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 135731111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).