ethane-1,2-diol;2-methyl-4,6-dinitrophenol

C9H12N2O7 — CID 87637947

IUPACethane-1,2-diol;2-methyl-4,6-dinitrophenol
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.OCCO
InChIInChI=1S/C7H6N2O5.C2H6O2/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;3-1-2-4/h2-3,10H,1H3;3-4H,1-2H2
InChIKeyKUAXOKRGFAFKNR-UHFFFAOYSA-N
MW260.20 g/mol
LogP0.49
Rot. Bonds3

About ethane-1,2-diol;2-methyl-4,6-dinitrophenol

ethane-1,2-diol;2-methyl-4,6-dinitrophenol (PubChem CID 87637947) has the molecular formula C9H12N2O7 and a molecular weight of 260.20 g/mol. Its IUPAC name is ethane-1,2-diol;2-methyl-4,6-dinitrophenol.

Molecular Properties

Compound Nameethane-1,2-diol;2-methyl-4,6-dinitrophenol
PubChem CID87637947
Molecular FormulaC9H12N2O7
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Nameethane-1,2-diol;2-methyl-4,6-dinitrophenol
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.OCCO
InChIInChI=1S/C7H6N2O5.C2H6O2/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;3-1-2-4/h2-3,10H,1H3;3-4H,1-2H2
InChIKeyKUAXOKRGFAFKNR-UHFFFAOYSA-N
XLogP0.49
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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manganese;bis(2,4,6-trinitrophenol)
CID 131879151
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
2-methyl-4,6-dinitrophenol;phenylhydrazine
CID 87772567
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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-methyl-4,6-dinitrophenol?
The IUPAC name of ethane-1,2-diol;2-methyl-4,6-dinitrophenol (CID 87637947) is ethane-1,2-diol;2-methyl-4,6-dinitrophenol.
What is the SMILES notation for ethane-1,2-diol;2-methyl-4,6-dinitrophenol?
The canonical SMILES for ethane-1,2-diol;2-methyl-4,6-dinitrophenol is Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.OCCO.
What is the InChIKey of ethane-1,2-diol;2-methyl-4,6-dinitrophenol?
The InChIKey is KUAXOKRGFAFKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5.C2H6O2/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;3-1-2-4/h2-3,10H,1H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-methyl-4,6-dinitrophenol?
ethane-1,2-diol;2-methyl-4,6-dinitrophenol has a molecular weight of 260.20 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-methyl-4,6-dinitrophenol is sourced from PubChem (CID 87637947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).