N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

C20H15N3O6 — CID 136914416

IUPACN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1ccc(O)c([N+](=O)[O-])c1)C1COc2cc3ccccc3cc2O1
InChIInChI=1S/C20H15N3O6/c24-16-6-5-12(7-15(16)23(26)27)10-21-22-20(25)19-11-28-17-8-13-3-1-2-4-14(13)9-18(17)29-19/h1-10,19,24H,11H2,(H,22,25)
InChIKeyIVBXMNKATIQHCD-UHFFFAOYSA-N
MW393.36 g/mol
LogP2.74
Rot. Bonds4

About N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (PubChem CID 136914416) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
PubChem CID136914416
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC NameN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESO=C(NN=Cc1ccc(O)c([N+](=O)[O-])c1)C1COc2cc3ccccc3cc2O1
InChIInChI=1S/C20H15N3O6/c24-16-6-5-12(7-15(16)23(26)27)10-21-22-20(25)19-11-28-17-8-13-3-1-2-4-14(13)9-18(17)29-19/h1-10,19,24H,11H2,(H,22,25)
InChIKeyIVBXMNKATIQHCD-UHFFFAOYSA-N
XLogP2.74
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135593357
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 3810590
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135643712
(3R)-N-(pyridin-3-ylmethylideneamino)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 869809
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3864208
(3S)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 39858134
(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400940
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4010596
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 2866199
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The IUPAC name of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (CID 136914416) is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The canonical SMILES for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is O=C(NN=Cc1ccc(O)c([N+](=O)[O-])c1)C1COc2cc3ccccc3cc2O1.
What is the InChIKey of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The InChIKey is IVBXMNKATIQHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6/c24-16-6-5-12(7-15(16)23(26)27)10-21-22-20(25)19-11-28-17-8-13-3-1-2-4-14(13)9-18(17)29-19/h1-10,19,24H,11H2,(H,22,25).
What are the key properties of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide has a molecular weight of 393.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is sourced from PubChem (CID 136914416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).