ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate

C13H18N2O6 — CID 171882262

IUPACethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(C(O)C(O)CCN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O6/c1-2-21-13(18)8-3-4-9(10(7-8)15(19)20)12(17)11(16)5-6-14/h3-4,7,11-12,16-17H,2,5-6,14H2,1H3
InChIKeyZOXLTLNGFSUOKI-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.51
Rot. Bonds7

About ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate

ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate (PubChem CID 171882262) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
PubChem CID171882262
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Nameethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(C(O)C(O)CCN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O6/c1-2-21-13(18)8-3-4-9(10(7-8)15(19)20)12(17)11(16)5-6-14/h3-4,7,11-12,16-17H,2,5-6,14H2,1H3
InChIKeyZOXLTLNGFSUOKI-UHFFFAOYSA-N
XLogP0.51
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate (CID 171882262) is ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate is CCOC(=O)c1ccc(C(O)C(O)CCN)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate?
The InChIKey is ZOXLTLNGFSUOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-2-21-13(18)8-3-4-9(10(7-8)15(19)20)12(17)11(16)5-6-14/h3-4,7,11-12,16-17H,2,5-6,14H2,1H3.
What are the key properties of ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate?
ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate has a molecular weight of 298.30 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate is sourced from PubChem (CID 171882262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).