2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate

C17H24N4O4 — CID 89322324

IUPAC2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate
SMILESCC(C)(C)CC(OC(=O)c1ccc(N=[N+]=[N-])c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C17H24N4O4/c1-16(2,3)10-14(17(4,5)6)25-15(22)11-7-8-12(19-20-18)13(9-11)21(23)24/h7-9,14H,10H2,1-6H3
InChIKeyLKENOXCLQMIKSM-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.54
Rot. Bonds5

About 2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate

2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate (PubChem CID 89322324) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate.

Molecular Properties

Compound Name2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate
PubChem CID89322324
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate
SMILESCC(C)(C)CC(OC(=O)c1ccc(N=[N+]=[N-])c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C17H24N4O4/c1-16(2,3)10-14(17(4,5)6)25-15(22)11-7-8-12(19-20-18)13(9-11)21(23)24/h7-9,14H,10H2,1-6H3
InChIKeyLKENOXCLQMIKSM-UHFFFAOYSA-N
XLogP5.54
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
3-azido-4-methyl-5-nitrobenzoic acid
CID 169326362
(4-azido-3-nitrophenoxy)-tert-butyl-dimethylsilane
CID 150996443
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
4-azido-5-nitrobenzene-1,2-dicarbonitrile
CID 152630324
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate
CID 168602151
5-azido-4-methoxy-2-nitrobenzenesulfonic acid
CID 151318630
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate?
The IUPAC name of 2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate (CID 89322324) is 2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate.
What is the SMILES notation for 2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate?
The canonical SMILES for 2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate is CC(C)(C)CC(OC(=O)c1ccc(N=[N+]=[N-])c([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of 2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate?
The InChIKey is LKENOXCLQMIKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-16(2,3)10-14(17(4,5)6)25-15(22)11-7-8-12(19-20-18)13(9-11)21(23)24/h7-9,14H,10H2,1-6H3.
What are the key properties of 2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate?
2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate has a molecular weight of 348.40 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethylhexan-3-yl 4-azido-3-nitrobenzoate is sourced from PubChem (CID 89322324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).