N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C17H15N3O7 — CID 3099708

IUPACN-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C17H15N3O7/c1-2-25-15-7-12(20(23)24)5-11(16(15)21)8-18-19-17(22)10-3-4-13-14(6-10)27-9-26-13/h3-8,21H,2,9H2,1H3,(H,19,22)
InChIKeyHPOVYYZGMYSNOS-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.19
Rot. Bonds6

About N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 3099708) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID3099708
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC NameN-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C17H15N3O7/c1-2-25-15-7-12(20(23)24)5-11(16(15)21)8-18-19-17(22)10-3-4-13-14(6-10)27-9-26-13/h3-8,21H,2,9H2,1H3,(H,19,22)
InChIKeyHPOVYYZGMYSNOS-UHFFFAOYSA-N
XLogP2.19
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 137180690
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4127699
N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide
CID 126104489
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135643043
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137138898
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 135684835
2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxy-4-nitrophenolate
CID 7368890
[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6300880

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 3099708) is N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is CCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2ccc3c(c2)OCO3)c1O.
What is the InChIKey of N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HPOVYYZGMYSNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-2-25-15-7-12(20(23)24)5-11(16(15)21)8-18-19-17(22)10-3-4-13-14(6-10)27-9-26-13/h3-8,21H,2,9H2,1H3,(H,19,22).
What are the key properties of N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 373.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3099708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).