4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol

C16H14N2O5 — CID 689797

IUPAC4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
SMILESCc1cc(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1C
InChIInChI=1S/C16H14N2O5/c1-9-3-12(14(19)4-10(9)2)17-7-11-5-15-16(23-8-22-15)6-13(11)18(20)21/h3-7,19H,8H2,1-2H3/b17-7+
InChIKeyMFBMCBSRUOIKGC-REZTVBANSA-N
MW314.30 g/mol
LogP3.40
Rot. Bonds3

About 4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol

4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol (PubChem CID 689797) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol.

Molecular Properties

Compound Name4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
PubChem CID689797
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
SMILESCc1cc(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1C
InChIInChI=1S/C16H14N2O5/c1-9-3-12(14(19)4-10(9)2)17-7-11-5-15-16(23-8-22-15)6-13(11)18(20)21/h3-7,19H,8H2,1-2H3/b17-7+
InChIKeyMFBMCBSRUOIKGC-REZTVBANSA-N
XLogP3.40
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', '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 4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol?
The IUPAC name of 4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol (CID 689797) is 4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol.
What is the SMILES notation for 4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol?
The canonical SMILES for 4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol is Cc1cc(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1C.
What is the InChIKey of 4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol?
The InChIKey is MFBMCBSRUOIKGC-REZTVBANSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-9-3-12(14(19)4-10(9)2)17-7-11-5-15-16(23-8-22-15)6-13(11)18(20)21/h3-7,19H,8H2,1-2H3/b17-7+.
What are the key properties of 4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol?
4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol has a molecular weight of 314.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol is sourced from PubChem (CID 689797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).