2-ethylhexyl 4-nitrobenzoate

C15H21NO4 — CID 591313

IUPAC2-ethylhexyl 4-nitrobenzoate
SMILESCCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21NO4/c1-3-5-6-12(4-2)11-20-15(17)13-7-9-14(10-8-13)16(18)19/h7-10,12H,3-6,11H2,1-2H3
InChIKeyNPSJHQMIVNJLNN-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.97
Rot. Bonds8

About 2-ethylhexyl 4-nitrobenzoate

2-ethylhexyl 4-nitrobenzoate (PubChem CID 591313) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-ethylhexyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-nitrobenzoate
PubChem CID591313
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-ethylhexyl 4-nitrobenzoate
SMILESCCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21NO4/c1-3-5-6-12(4-2)11-20-15(17)13-7-9-14(10-8-13)16(18)19/h7-10,12H,3-6,11H2,1-2H3
InChIKeyNPSJHQMIVNJLNN-UHFFFAOYSA-N
XLogP3.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-ethylhexyl 2-amino-4-nitrobenzoate
CID 63540157
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-ethylhexyl 4-formylbenzoate
CID 138566584
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
2-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667
2-ethylhexyl 4-(2-bromoethoxy)benzoate
CID 139473811
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-nitrobenzoate?
The IUPAC name of 2-ethylhexyl 4-nitrobenzoate (CID 591313) is 2-ethylhexyl 4-nitrobenzoate.
What is the SMILES notation for 2-ethylhexyl 4-nitrobenzoate?
The canonical SMILES for 2-ethylhexyl 4-nitrobenzoate is CCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethylhexyl 4-nitrobenzoate?
The InChIKey is NPSJHQMIVNJLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-5-6-12(4-2)11-20-15(17)13-7-9-14(10-8-13)16(18)19/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 2-ethylhexyl 4-nitrobenzoate?
2-ethylhexyl 4-nitrobenzoate has a molecular weight of 279.34 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-nitrobenzoate is sourced from PubChem (CID 591313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).