(1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene

C13H12N4O8 — CID 15706911

IUPAC(1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene
SMILESC[C@@]1([N+](=O)[O-])C=C[C@@](C)(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H12N4O8/c1-11(13(15(20)21,16(22)23)17(24)25)7-8-12(2,14(18)19)10-6-4-3-5-9(10)11/h3-8H,1-2H3/t11-,12-/m1/s1
InChIKeyRCKNNHBVTDEODV-VXGBXAGGSA-N
MW352.26 g/mol
LogP1.49
Rot. Bonds5

About (1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene

(1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene (PubChem CID 15706911) has the molecular formula C13H12N4O8 and a molecular weight of 352.26 g/mol. Its IUPAC name is (1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene.

Molecular Properties

Compound Name(1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene
PubChem CID15706911
Molecular FormulaC13H12N4O8
Molecular Weight352.26 g/mol
Exact Mass352.07
IUPAC Name(1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene
SMILESC[C@@]1([N+](=O)[O-])C=C[C@@](C)(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H12N4O8/c1-11(13(15(20)21,16(22)23)17(24)25)7-8-12(2,14(18)19)10-6-4-3-5-9(10)11/h3-8H,1-2H3/t11-,12-/m1/s1
InChIKeyRCKNNHBVTDEODV-VXGBXAGGSA-N
XLogP1.49
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene?
The IUPAC name of (1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene (CID 15706911) is (1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene.
What is the SMILES notation for (1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene?
The canonical SMILES for (1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene is C[C@@]1([N+](=O)[O-])C=C[C@@](C)(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c2ccccc21.
What is the InChIKey of (1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene?
The InChIKey is RCKNNHBVTDEODV-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H12N4O8/c1-11(13(15(20)21,16(22)23)17(24)25)7-8-12(2,14(18)19)10-6-4-3-5-9(10)11/h3-8H,1-2H3/t11-,12-/m1/s1.
What are the key properties of (1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene?
(1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene has a molecular weight of 352.26 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1,4-dimethyl-1-nitro-4-(trinitromethyl)naphthalene is sourced from PubChem (CID 15706911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).