1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol

C16H16N4O9 — CID 89442419

IUPAC1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol
SMILESCC(C)CO.O=[N+]([O-])c1cccc([N+](=O)[O-])c1-c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O8.C4H10O/c17-13(18)8-4-2-5-9(14(19)20)11(8)7-3-1-6-10(15(21)22)12(7)16(23)24;1-4(2)3-5/h1-6H;4-5H,3H2,1-2H3
InChIKeyMMMQSHDGJNSGMR-UHFFFAOYSA-N
MW408.32 g/mol
LogP3.62
Rot. Bonds6

About 1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol

1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol (PubChem CID 89442419) has the molecular formula C16H16N4O9 and a molecular weight of 408.32 g/mol. Its IUPAC name is 1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol.

Molecular Properties

Compound Name1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol
PubChem CID89442419
Molecular FormulaC16H16N4O9
Molecular Weight408.32 g/mol
Exact Mass408.09
IUPAC Name1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol
SMILESCC(C)CO.O=[N+]([O-])c1cccc([N+](=O)[O-])c1-c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O8.C4H10O/c17-13(18)8-4-2-5-9(14(19)20)11(8)7-3-1-6-10(15(21)22)12(7)16(23)24;1-4(2)3-5/h1-6H;4-5H,3H2,1-2H3
InChIKeyMMMQSHDGJNSGMR-UHFFFAOYSA-N
XLogP3.62
TPSA192.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol?
The IUPAC name of 1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol (CID 89442419) is 1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol.
What is the SMILES notation for 1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol?
The canonical SMILES for 1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol is CC(C)CO.O=[N+]([O-])c1cccc([N+](=O)[O-])c1-c1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol?
The InChIKey is MMMQSHDGJNSGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O8.C4H10O/c17-13(18)8-4-2-5-9(14(19)20)11(8)7-3-1-6-10(15(21)22)12(7)16(23)24;1-4(2)3-5/h1-6H;4-5H,3H2,1-2H3.
What are the key properties of 1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol?
1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol has a molecular weight of 408.32 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dinitrophenyl)-2,3-dinitrobenzene;2-methylpropan-1-ol is sourced from PubChem (CID 89442419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).