2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol

C14H10N2O5 — CID 916037

IUPAC2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H10N2O5/c17-12-3-2-11(16(18)19)5-9(12)7-15-10-1-4-13-14(6-10)21-8-20-13/h1-7,17H,8H2/b15-7+
InChIKeyMSRJULONYPRVFP-VIZOYTHASA-N
MW286.24 g/mol
LogP2.78
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol

2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol (PubChem CID 916037) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol
PubChem CID916037
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H10N2O5/c17-12-3-2-11(16(18)19)5-9(12)7-15-10-1-4-13-14(6-10)21-8-20-13/h1-7,17H,8H2/b15-7+
InChIKeyMSRJULONYPRVFP-VIZOYTHASA-N
XLogP2.78
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.78
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

4-methyl-3-nitro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 1827300
N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 691620
2,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 693760
2-[({6-Nitro-1,3-benzodioxol-5-yl}methylene)amino]-4,5-dimethylphenol
CID 689797
2-methyl-3-nitro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 1827301
(3-Methylphenyl)[(6-nitro-1,3-benzodioxol-5-yl)methylene]amine
CID 700609
4-tert-Butyl-2-[(6-nitro-benzo[1,3]dioxol-5-ylmethylene)-amino]-phenol
CID 825693
2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 826835
2-[(E)-(2,3-dihydro-1,4-benzodioxin-6-ylimino)methyl]-4-nitrophenol
CID 950689
2-[(E)-Benzo[1,3]dioxol-5-yliminomethyl]-4-bromo-6-nitro-phenol
CID 1927398
4-(1,3-Benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol
CID 135981702
2-[2-(4,5-Dimethoxy-2-nitrophenyl)ethyliminomethyl]phenol
CID 334209

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol?
The IUPAC name of 2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol (CID 916037) is 2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol?
The InChIKey is MSRJULONYPRVFP-VIZOYTHASA-N. The full InChI is InChI=1S/C14H10N2O5/c17-12-3-2-11(16(18)19)5-9(12)7-15-10-1-4-13-14(6-10)21-8-20-13/h1-7,17H,8H2/b15-7+.
What are the key properties of 2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol?
2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol has a molecular weight of 286.24 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yliminomethyl)-4-nitrophenol is sourced from PubChem (CID 916037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).