N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H13N3O5 — CID 5338204

IUPACN-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1COc2ccccc2O1
InChIInChI=1S/C16H13N3O5/c20-16(15-10-23-13-6-1-2-7-14(13)24-15)18-17-9-11-4-3-5-12(8-11)19(21)22/h1-9,15H,10H2,(H,18,20)/b17-9+
InChIKeyVRLGSFMSJHGVMV-RQZCQDPDSA-N
MW327.30 g/mol
LogP1.88
Rot. Bonds4

About N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 5338204) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID5338204
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC NameN-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1COc2ccccc2O1
InChIInChI=1S/C16H13N3O5/c20-16(15-10-23-13-6-1-2-7-14(13)24-15)18-17-9-11-4-3-5-12(8-11)19(21)22/h1-9,15H,10H2,(H,18,20)/b17-9+
InChIKeyVRLGSFMSJHGVMV-RQZCQDPDSA-N
XLogP1.88
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(Z)-N'-(4-hydroxy-3-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-2-carbohydrazide
CID 135779768
N'-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 4115663
N'-{[5-(2-nitrophenyl)-2-furyl]methylene}-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 5719797
2-{4-nitrophenoxy}-N'-(8-methoxy-2,3-dihydro-4H-chromen-4-ylidene)propanohydrazide
CID 6029866
N'-[3-(4-nitrophenyl)-2-propen-1-ylidene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 9585286
N'-(2-hydroxy-3-nitrobenzylidene)-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 135425037
(Z)-N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-2-carbohydrazide
CID 135779769
(Z)-N'-(2-hydroxy-3-methyl-5-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-2-carbohydrazide
CID 135845991
N'-(4-Nitrobenzylidene)-2-phenoxyacetohydrazide
CID 9556570
2-(2-Methoxyphenoxy)-N'-(3-nitrobenzylidene)acetohydrazide
CID 6870858
N-({N'-[(1Z)-1-(4-Nitrophenyl)ethylidene]hydrazinecarbonyl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 46496023
2-(4-Methyl-2-nitrophenoxy)-N'-[(Z)-(4-methylphenyl)methylidene]acetohydrazide
CID 5393383

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 5338204) is N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1COc2ccccc2O1.
What is the InChIKey of N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VRLGSFMSJHGVMV-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-16(15-10-23-13-6-1-2-7-14(13)24-15)18-17-9-11-4-3-5-12(8-11)19(21)22/h1-9,15H,10H2,(H,18,20)/b17-9+.
What are the key properties of N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 327.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 5338204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).