methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate

C12H15NO6 — CID 174420018

IUPACmethyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO6/c1-18-12(15)8-9-3-4-11(19-6-2-5-14)10(7-9)13(16)17/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyNYLHQQAUSAKLDR-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.07
Rot. Bonds7

About methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate

methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate (PubChem CID 174420018) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
PubChem CID174420018
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO6/c1-18-12(15)8-9-3-4-11(19-6-2-5-14)10(7-9)13(16)17/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyNYLHQQAUSAKLDR-UHFFFAOYSA-N
XLogP1.07
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
CID 139995151
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
CID 82064123
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate?
The IUPAC name of methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate (CID 174420018) is methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate is COC(=O)Cc1ccc(OCCCO)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate?
The InChIKey is NYLHQQAUSAKLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-18-12(15)8-9-3-4-11(19-6-2-5-14)10(7-9)13(16)17/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate?
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate has a molecular weight of 269.25 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate is sourced from PubChem (CID 174420018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).