methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate

C11H13NO7 — CID 170818795

IUPACmethyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO7/c1-19-11(16)6-2-3-7(8(4-6)12(17)18)10(15)9(14)5-13/h2-4,9-10,13-15H,5H2,1H3
InChIKeyKVEMKBRONVMRQB-UHFFFAOYSA-N
MW271.23 g/mol
LogP-0.23
Rot. Bonds5

About methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate

methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate (PubChem CID 170818795) has the molecular formula C11H13NO7 and a molecular weight of 271.23 g/mol. Its IUPAC name is methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
PubChem CID170818795
Molecular FormulaC11H13NO7
Molecular Weight271.23 g/mol
Exact Mass271.07
IUPAC Namemethyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO7/c1-19-11(16)6-2-3-7(8(4-6)12(17)18)10(15)9(14)5-13/h2-4,9-10,13-15H,5H2,1H3
InChIKeyKVEMKBRONVMRQB-UHFFFAOYSA-N
XLogP-0.23
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.23
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 4-[chlorosulfinyl(hydroxy)methyl]-3-nitrobenzoate
CID 169179219
ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
CID 171882262
1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
CID 170818974
3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid
CID 66583801
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate?
The IUPAC name of methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate (CID 170818795) is methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate.
What is the SMILES notation for methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate?
The canonical SMILES for methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate is COC(=O)c1ccc(C(O)C(O)CO)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate?
The InChIKey is KVEMKBRONVMRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7/c1-19-11(16)6-2-3-7(8(4-6)12(17)18)10(15)9(14)5-13/h2-4,9-10,13-15H,5H2,1H3.
What are the key properties of methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate?
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate has a molecular weight of 271.23 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate is sourced from PubChem (CID 170818795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).