N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C17H15N3O5 — CID 153408141

IUPACN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)N/N=C/c1cccc(O)c1O
InChIInChI=1S/C17H15N3O5/c21-13-6-3-4-11(17(13)24)8-18-19-15(22)9-20-12-5-1-2-7-14(12)25-10-16(20)23/h1-8,21,24H,9-10H2,(H,19,22)/b18-8+
InChIKeyWUCPXMXGNXGKEQ-QGMBQPNBSA-N
MW341.32 g/mol
LogP0.97
Rot. Bonds4

About N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 153408141) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID153408141
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)N/N=C/c1cccc(O)c1O
InChIInChI=1S/C17H15N3O5/c21-13-6-3-4-11(17(13)24)8-18-19-15(22)9-20-12-5-1-2-7-14(12)25-10-16(20)23/h1-8,21,24H,9-10H2,(H,19,22)/b18-8+
InChIKeyWUCPXMXGNXGKEQ-QGMBQPNBSA-N
XLogP0.97
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731111
2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate
CID 8982308
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)-[amino(pyridin-2-yl)methylidene]amino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 170639977
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 135702532
N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731109
N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 44722878
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
methyl 2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 2992916
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide
CID 135777384

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 153408141) is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccccc21)N/N=C/c1cccc(O)c1O.
What is the InChIKey of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is WUCPXMXGNXGKEQ-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H15N3O5/c21-13-6-3-4-11(17(13)24)8-18-19-15(22)9-20-12-5-1-2-7-14(12)25-10-16(20)23/h1-8,21,24H,9-10H2,(H,19,22)/b18-8+.
What are the key properties of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 341.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 153408141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).