2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol

C13H12N4O4 — CID 135443097

IUPAC2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1c(O)ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1O
InChIInChI=1S/C13H12N4O4/c1-8-11(18)5-4-9(12(8)19)7-15-16-13-10(17(20)21)3-2-6-14-13/h2-7,18-19H,1H3,(H,14,16)/b15-7+
InChIKeyOXQVIYPYBCNQNB-VIZOYTHASA-N
MW288.26 g/mol
LogP2.16
Rot. Bonds4

About 2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol

2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135443097) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135443097
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1c(O)ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1O
InChIInChI=1S/C13H12N4O4/c1-8-11(18)5-4-9(12(8)19)7-15-16-13-10(17(20)21)3-2-6-14-13/h2-7,18-19H,1H3,(H,14,16)/b15-7+
InChIKeyOXQVIYPYBCNQNB-VIZOYTHASA-N
XLogP2.16
TPSA120.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol (CID 135443097) is 2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol is Cc1c(O)ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1O.
What is the InChIKey of 2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is OXQVIYPYBCNQNB-VIZOYTHASA-N. The full InChI is InChI=1S/C13H12N4O4/c1-8-11(18)5-4-9(12(8)19)7-15-16-13-10(17(20)21)3-2-6-14-13/h2-7,18-19H,1H3,(H,14,16)/b15-7+.
What are the key properties of 2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol?
2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 288.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135443097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).