(3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate

C15H19N3O10 — CID 58209454

IUPAC(3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate
SMILESCC(C)(CCOC(=O)c1ccc([N+](=O)[O-])cc1)CC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C15H19N3O10/c1-15(2,9-13(28-18(24)25)10-27-17(22)23)7-8-26-14(19)11-3-5-12(6-4-11)16(20)21/h3-6,13H,7-10H2,1-2H3
InChIKeyANRWNFAYJJPIKT-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.34
Rot. Bonds12

About (3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate

(3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate (PubChem CID 58209454) has the molecular formula C15H19N3O10 and a molecular weight of 401.33 g/mol. Its IUPAC name is (3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate
PubChem CID58209454
Molecular FormulaC15H19N3O10
Molecular Weight401.33 g/mol
Exact Mass401.11
IUPAC Name(3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate
SMILESCC(C)(CCOC(=O)c1ccc([N+](=O)[O-])cc1)CC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C15H19N3O10/c1-15(2,9-13(28-18(24)25)10-27-17(22)23)7-8-26-14(19)11-3-5-12(6-4-11)16(20)21/h3-6,13H,7-10H2,1-2H3
InChIKeyANRWNFAYJJPIKT-UHFFFAOYSA-N
XLogP2.34
TPSA174.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate
CID 58209307
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate
CID 59407319
2-cyanoethyl 4-nitrobenzoate
CID 71397538
[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
CID 54170607
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
2-butoxyethyl 4-nitrobenzoate
CID 3018330

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate?
The IUPAC name of (3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate (CID 58209454) is (3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate.
What is the SMILES notation for (3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate?
The canonical SMILES for (3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate is CC(C)(CCOC(=O)c1ccc([N+](=O)[O-])cc1)CC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of (3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate?
The InChIKey is ANRWNFAYJJPIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O10/c1-15(2,9-13(28-18(24)25)10-27-17(22)23)7-8-26-14(19)11-3-5-12(6-4-11)16(20)21/h3-6,13H,7-10H2,1-2H3.
What are the key properties of (3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate?
(3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate has a molecular weight of 401.33 g/mol, XLogP of 2.34, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate is sourced from PubChem (CID 58209454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).