1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene

C14H18N2O4 — CID 139709746

IUPAC1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene
SMILESCC1(C)CCC(C)(C)c2c1ccc([N+](=O)[O-])c2[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-13(2)7-8-14(3,4)11-9(13)5-6-10(15(17)18)12(11)16(19)20/h5-6H,7-8H2,1-4H3
InChIKeyVFCBVEHGVFKPIA-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.85
Rot. Bonds2

About 1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene

1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene (PubChem CID 139709746) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene.

Molecular Properties

Compound Name1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene
PubChem CID139709746
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene
SMILESCC1(C)CCC(C)(C)c2c1ccc([N+](=O)[O-])c2[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-13(2)7-8-14(3,4)11-9(13)5-6-10(15(17)18)12(11)16(19)20/h5-6H,7-8H2,1-4H3
InChIKeyVFCBVEHGVFKPIA-UHFFFAOYSA-N
XLogP3.85
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene?
The IUPAC name of 1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene (CID 139709746) is 1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene.
What is the SMILES notation for 1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene?
The canonical SMILES for 1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene is CC1(C)CCC(C)(C)c2c1ccc([N+](=O)[O-])c2[N+](=O)[O-].
What is the InChIKey of 1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene?
The InChIKey is VFCBVEHGVFKPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-13(2)7-8-14(3,4)11-9(13)5-6-10(15(17)18)12(11)16(19)20/h5-6H,7-8H2,1-4H3.
What are the key properties of 1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene?
1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene has a molecular weight of 278.31 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene is sourced from PubChem (CID 139709746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).