4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium

C14H20N3O2+ — CID 19864700

IUPAC4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium
SMILESCCCCCC(C)(C)c1ccc([N+]#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N3O2/c1-4-5-6-9-14(2,3)11-7-8-12(16-15)13(10-11)17(18)19/h7-8,10H,4-6,9H2,1-3H3/q+1
InChIKeyAYQFQBRWZJJYFA-UHFFFAOYSA-N
MW262.33 g/mol
LogP4.94
Rot. Bonds6

About 4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium

4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium (PubChem CID 19864700) has the molecular formula C14H20N3O2+ and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium.

Molecular Properties

Compound Name4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium
PubChem CID19864700
Molecular FormulaC14H20N3O2+
Molecular Weight262.33 g/mol
Exact Mass262.16
IUPAC Name4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium
SMILESCCCCCC(C)(C)c1ccc([N+]#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N3O2/c1-4-5-6-9-14(2,3)11-7-8-12(16-15)13(10-11)17(18)19/h7-8,10H,4-6,9H2,1-3H3/q+1
InChIKeyAYQFQBRWZJJYFA-UHFFFAOYSA-N
XLogP4.94
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_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

2-nitro-4-(2-phenylpropan-2-yl)benzenediazonium chloride
CID 14204964
4-fluoro-2-nitrobenzenediazonium
CID 10352853
1,2-difluoro-4-(2-methyloctan-2-yl)benzene
CID 146181426
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
1-ethyl-4-(2-methylheptan-2-yl)benzene
CID 54310984
ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate
CID 135171907
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene
CID 67775403
1-(5-methyldodecan-5-yl)-2-nitrobenzene
CID 134225641
4-(2-methylnonan-2-yl)benzamide
CID 154959584
bis[2,4-bis(2-methylheptan-2-yl)phenyl] carbonate
CID 141011315

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium?
The IUPAC name of 4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium (CID 19864700) is 4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium.
What is the SMILES notation for 4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium?
The canonical SMILES for 4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium is CCCCCC(C)(C)c1ccc([N+]#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium?
The InChIKey is AYQFQBRWZJJYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O2/c1-4-5-6-9-14(2,3)11-7-8-12(16-15)13(10-11)17(18)19/h7-8,10H,4-6,9H2,1-3H3/q+1.
What are the key properties of 4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium?
4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium has a molecular weight of 262.33 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylheptan-2-yl)-2-nitrobenzenediazonium is sourced from PubChem (CID 19864700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).