2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol

C15H12N2O5 — CID 950689

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H12N2O5/c18-13-3-2-12(17(19)20)7-10(13)9-16-11-1-4-14-15(8-11)22-6-5-21-14/h1-4,7-9,18H,5-6H2/b16-9+
InChIKeyANWHFOMRVRAHSU-CXUHLZMHSA-N
MW300.27 g/mol
LogP2.82
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol

2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol (PubChem CID 950689) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol
PubChem CID950689
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H12N2O5/c18-13-3-2-12(17(19)20)7-10(13)9-16-11-1-4-14-15(8-11)22-6-5-21-14/h1-4,7-9,18H,5-6H2/b16-9+
InChIKeyANWHFOMRVRAHSU-CXUHLZMHSA-N
XLogP2.82
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.82
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

2-[(E)-(1,3-benzodioxol-5-ylimino)methyl]-4-nitrophenol
CID 916037
2-[(E)-(2,3-dihydro-1,4-benzodioxin-6-ylimino)methyl]-6-methoxyphenol
CID 3239596
Phenol, 2-(3-hydroxyphenyliminomethyl)-4-nitro-
CID 620951
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-nitrophenyl)methanimine
CID 1420087
2-[2-(4,5-Dimethoxy-2-nitrophenyl)ethyliminomethyl]phenol
CID 334209
4-(2,3-Dihydro-1,4-benzodioxin-6-yliminomethyl)-2-methoxyphenol
CID 927282
4-(2,3-Dihydro-1,4-benzodioxin-6-yliminomethyl)phenol
CID 964824
4-Nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol
CID 135787694
2-Methoxy-6-[(3-methoxyphenyl)iminomethyl]-4-nitrophenol
CID 3972787
2-{[(3-Methoxyphenyl)imino]methyl}-4-nitrophenol
CID 690200
2-[(E)-[(4-Methoxyphenyl)imino]methyl]-4-nitrophenol
CID 690783
2-[(E)-[(3,4-Dimethoxyphenyl)imino]methyl]-4-nitrophenol
CID 689428

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol (CID 950689) is 2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol?
The InChIKey is ANWHFOMRVRAHSU-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-13-3-2-12(17(19)20)7-10(13)9-16-11-1-4-14-15(8-11)22-6-5-21-14/h1-4,7-9,18H,5-6H2/b16-9+.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol?
2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol has a molecular weight of 300.27 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-4-nitrophenol is sourced from PubChem (CID 950689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).