1,6-dimethylnaphthalene;2,4,6-trinitrophenol

C18H15N3O7 — CID 71334987

IUPAC1,6-dimethylnaphthalene;2,4,6-trinitrophenol
SMILESCc1ccc2c(C)cccc2c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12.C6H3N3O7/c1-9-6-7-12-10(2)4-3-5-11(12)8-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-8H,1-2H3;1-2,10H
InChIKeyUVRVGKJNLAILEH-UHFFFAOYSA-N
MW385.33 g/mol
LogP4.57
Rot. Bonds3

About 1,6-dimethylnaphthalene;2,4,6-trinitrophenol

1,6-dimethylnaphthalene;2,4,6-trinitrophenol (PubChem CID 71334987) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is 1,6-dimethylnaphthalene;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1,6-dimethylnaphthalene;2,4,6-trinitrophenol
PubChem CID71334987
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Name1,6-dimethylnaphthalene;2,4,6-trinitrophenol
SMILESCc1ccc2c(C)cccc2c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12.C6H3N3O7/c1-9-6-7-12-10(2)4-3-5-11(12)8-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-8H,1-2H3;1-2,10H
InChIKeyUVRVGKJNLAILEH-UHFFFAOYSA-N
XLogP4.57
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
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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CID 87277719
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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylnaphthalene;2,4,6-trinitrophenol?
The IUPAC name of 1,6-dimethylnaphthalene;2,4,6-trinitrophenol (CID 71334987) is 1,6-dimethylnaphthalene;2,4,6-trinitrophenol.
What is the SMILES notation for 1,6-dimethylnaphthalene;2,4,6-trinitrophenol?
The canonical SMILES for 1,6-dimethylnaphthalene;2,4,6-trinitrophenol is Cc1ccc2c(C)cccc2c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1,6-dimethylnaphthalene;2,4,6-trinitrophenol?
The InChIKey is UVRVGKJNLAILEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12.C6H3N3O7/c1-9-6-7-12-10(2)4-3-5-11(12)8-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-8H,1-2H3;1-2,10H.
What are the key properties of 1,6-dimethylnaphthalene;2,4,6-trinitrophenol?
1,6-dimethylnaphthalene;2,4,6-trinitrophenol has a molecular weight of 385.33 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethylnaphthalene;2,4,6-trinitrophenol is sourced from PubChem (CID 71334987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).