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

C22H17N5O6 — CID 45109014

IUPACN-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3nonc3c2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N5O6/c1-31-21-10-15(4-9-20(21)32-13-14-2-6-17(7-3-14)27(29)30)12-23-24-22(28)16-5-8-18-19(11-16)26-33-25-18/h2-12H,13H2,1H3,(H,24,28)/b23-12+
InChIKeySKODRHZAMUJBLQ-FSJBWODESA-N
MW447.41 g/mol
LogP3.48
Rot. Bonds8

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

N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 45109014) has the molecular formula C22H17N5O6 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID45109014
Molecular FormulaC22H17N5O6
Molecular Weight447.41 g/mol
Exact Mass447.12
IUPAC NameN-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc3nonc3c2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N5O6/c1-31-21-10-15(4-9-20(21)32-13-14-2-6-17(7-3-14)27(29)30)12-23-24-22(28)16-5-8-18-19(11-16)26-33-25-18/h2-12H,13H2,1H3,(H,24,28)/b23-12+
InChIKeySKODRHZAMUJBLQ-FSJBWODESA-N
XLogP3.48
TPSA141.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]-4-propoxybenzamide
CID 71698678
4-butoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 71698679
4-ethoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 73352050
N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 136202989
4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 44582695
4-Nitro-benzoic acid 2-ethoxy-4-[(5-methyl-2H-pyrazole-3-carbonyl)-hydrazonomethyl]-phenyl ester
CID 9564502
N'-(4-(Benzyloxy)-3-methoxybenzylidene)-4-nitrobenzohydrazide
CID 2315355
3-(4-ethoxy-3-methoxyphenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5533986
(E)-3-(4-ethoxy-3-methoxyphenyl)-N'-(3-nitrobenzylidene)-1H-pyrazole-5-carbohydrazide
CID 9560073
[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1128802
N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108982
N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109022

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 45109014) is N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2ccc3nonc3c2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is SKODRHZAMUJBLQ-FSJBWODESA-N. The full InChI is InChI=1S/C22H17N5O6/c1-31-21-10-15(4-9-20(21)32-13-14-2-6-17(7-3-14)27(29)30)12-23-24-22(28)16-5-8-18-19(11-16)26-33-25-18/h2-12H,13H2,1H3,(H,24,28)/b23-12+.
What are the key properties of N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 447.41 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 45109014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).