N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C16H13N3O7 — CID 135426215

IUPACN-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c1-24-15-11(20)4-2-10(14(15)19(22)23)7-17-18-16(21)9-3-5-12-13(6-9)26-8-25-12/h2-7,20H,8H2,1H3,(H,18,21)/b17-7-
InChIKeyPUMQDPRFMVLRPU-IDUWFGFVSA-N
MW359.29 g/mol
LogP1.80
Rot. Bonds5

About N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 135426215) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID135426215
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC NameN-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c1-24-15-11(20)4-2-10(14(15)19(22)23)7-17-18-16(21)9-3-5-12-13(6-9)26-8-25-12/h2-7,20H,8H2,1H3,(H,18,21)/b17-7-
InChIKeyPUMQDPRFMVLRPU-IDUWFGFVSA-N
XLogP1.80
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

LASSBio-881
CID 135779789
(E)-N'-(4-hydroxy-3-methoxy-2-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 135683907
N'-benzylidene-2-nitro-3,4,5-trimethoxybenzohydrazide
CID 5434191
4-{2-[(6-Nitro-1,3-dioxaindan-5-yl)methylidene]hydrazin-1-yl}benzoic acid
CID 9620872
3-(3,4-dihydroxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]propionamide
CID 56642883
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626
Benzo[1,3]dioxole-5-carboxylic acid (6-nitro-benzo[1,3]dioxol-5-ylmethylene)-hydrazide
CID 6900605
N-[(E)-benzylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide
CID 44431301
N'-[(1E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylene]-3-phenylpropanohydrazide
CID 135706720
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide
CID 135949811
3,4-Dimethoxy-N'-(2-nitrobenzylidene)benzohydrazide
CID 6868894
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 3148314

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 135426215) is N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is COc1c(O)ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PUMQDPRFMVLRPU-IDUWFGFVSA-N. The full InChI is InChI=1S/C16H13N3O7/c1-24-15-11(20)4-2-10(14(15)19(22)23)7-17-18-16(21)9-3-5-12-13(6-9)26-8-25-12/h2-7,20H,8H2,1H3,(H,18,21)/b17-7-.
What are the key properties of N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 359.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135426215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).