methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate

C12H16N2O6 — CID 171882219

IUPACmethyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CCN
InChIInChI=1S/C12H16N2O6/c1-20-12(17)9-6-7(14(18)19)2-3-8(9)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5,13H2,1H3
InChIKeyRMDKVBBGZUPXDP-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.12
Rot. Bonds6

About methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate

methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate (PubChem CID 171882219) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
PubChem CID171882219
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Namemethyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CCN
InChIInChI=1S/C12H16N2O6/c1-20-12(17)9-6-7(14(18)19)2-3-8(9)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5,13H2,1H3
InChIKeyRMDKVBBGZUPXDP-UHFFFAOYSA-N
XLogP0.12
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.12
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

methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate
CID 170820838
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
CID 171881976
4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
methyl 2-(diacetyloxymethyl)-5-nitrobenzoate
CID 59655994
ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
CID 171882262
methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate
CID 87779834
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
methyl 2-ethyl-5-nitrobenzoate
CID 54220219

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate (CID 171882219) is methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CCN.
What is the InChIKey of methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate?
The InChIKey is RMDKVBBGZUPXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-20-12(17)9-6-7(14(18)19)2-3-8(9)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5,13H2,1H3.
What are the key properties of methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate?
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate has a molecular weight of 284.27 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate is sourced from PubChem (CID 171882219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).