4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane

C12H23N3O6 — CID 54222441

IUPAC4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane
SMILESCC(C)(C)CC(C)(C)CC(C[N+](=O)[O-])(C[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H23N3O6/c1-10(2,3)6-11(4,5)7-12(15(20)21,8-13(16)17)9-14(18)19/h6-9H2,1-5H3
InChIKeyQDNQVNFEDKCOPO-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.41
Rot. Bonds8

About 4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane

4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane (PubChem CID 54222441) has the molecular formula C12H23N3O6 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane.

Molecular Properties

Compound Name4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane
PubChem CID54222441
Molecular FormulaC12H23N3O6
Molecular Weight305.33 g/mol
Exact Mass305.16
IUPAC Name4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane
SMILESCC(C)(C)CC(C)(C)CC(C[N+](=O)[O-])(C[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H23N3O6/c1-10(2,3)6-11(4,5)7-12(15(20)21,8-13(16)17)9-14(18)19/h6-9H2,1-5H3
InChIKeyQDNQVNFEDKCOPO-UHFFFAOYSA-N
XLogP2.41
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane?
The IUPAC name of 4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane (CID 54222441) is 4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane.
What is the SMILES notation for 4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane?
The canonical SMILES for 4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane is CC(C)(C)CC(C)(C)CC(C[N+](=O)[O-])(C[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane?
The InChIKey is QDNQVNFEDKCOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O6/c1-10(2,3)6-11(4,5)7-12(15(20)21,8-13(16)17)9-14(18)19/h6-9H2,1-5H3.
What are the key properties of 4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane?
4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane has a molecular weight of 305.33 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane is sourced from PubChem (CID 54222441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).