2-ethylhexyl 2-amino-4-nitrobenzoate

C15H22N2O4 — CID 63540157

IUPAC2-ethylhexyl 2-amino-4-nitrobenzoate
SMILESCCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C15H22N2O4/c1-3-5-6-11(4-2)10-21-15(18)13-8-7-12(17(19)20)9-14(13)16/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyTUDNCAZZHLKSKU-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.55
Rot. Bonds8

About 2-ethylhexyl 2-amino-4-nitrobenzoate

2-ethylhexyl 2-amino-4-nitrobenzoate (PubChem CID 63540157) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-ethylhexyl 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name2-ethylhexyl 2-amino-4-nitrobenzoate
PubChem CID63540157
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-ethylhexyl 2-amino-4-nitrobenzoate
SMILESCCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C15H22N2O4/c1-3-5-6-11(4-2)10-21-15(18)13-8-7-12(17(19)20)9-14(13)16/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyTUDNCAZZHLKSKU-UHFFFAOYSA-N
XLogP3.55
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-ethylhexyl 4-nitrobenzoate
CID 591313
octan-2-yl 2-amino-4-nitrobenzoate
CID 63540460
2-ethylhexyl 2,4-diamino-3-methylbenzoate
CID 57072816
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543556
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
2-ethylhexyl 2-carbamoyl-4-hydroxybenzoate
CID 67824310
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-amino-4-nitrobenzoate?
The IUPAC name of 2-ethylhexyl 2-amino-4-nitrobenzoate (CID 63540157) is 2-ethylhexyl 2-amino-4-nitrobenzoate.
What is the SMILES notation for 2-ethylhexyl 2-amino-4-nitrobenzoate?
The canonical SMILES for 2-ethylhexyl 2-amino-4-nitrobenzoate is CCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-ethylhexyl 2-amino-4-nitrobenzoate?
The InChIKey is TUDNCAZZHLKSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-5-6-11(4-2)10-21-15(18)13-8-7-12(17(19)20)9-14(13)16/h7-9,11H,3-6,10,16H2,1-2H3.
What are the key properties of 2-ethylhexyl 2-amino-4-nitrobenzoate?
2-ethylhexyl 2-amino-4-nitrobenzoate has a molecular weight of 294.35 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-amino-4-nitrobenzoate is sourced from PubChem (CID 63540157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).