methyl 3-(2-hydroxy-6-nitrophenyl)propanoate

C10H11NO5 — CID 174288633

IUPACmethyl 3-(2-hydroxy-6-nitrophenyl)propanoate
SMILESCOC(=O)CCc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c1-16-10(13)6-5-7-8(11(14)15)3-2-4-9(7)12/h2-4,12H,5-6H2,1H3
InChIKeyDDYAFWIGSIGFFN-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.41
Rot. Bonds4

About methyl 3-(2-hydroxy-6-nitrophenyl)propanoate

methyl 3-(2-hydroxy-6-nitrophenyl)propanoate (PubChem CID 174288633) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is methyl 3-(2-hydroxy-6-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxy-6-nitrophenyl)propanoate
PubChem CID174288633
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Namemethyl 3-(2-hydroxy-6-nitrophenyl)propanoate
SMILESCOC(=O)CCc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c1-16-10(13)6-5-7-8(11(14)15)3-2-4-9(7)12/h2-4,12H,5-6H2,1H3
InChIKeyDDYAFWIGSIGFFN-UHFFFAOYSA-N
XLogP1.41
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
2-ethyl-3-nitrophenol
CID 59302303
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
methyl 3-(2-methyl-5-nitro-1H-indol-4-yl)propanoate
CID 67793695
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
(2,6-dinitrophenyl)methyl 4-aminobutanoate
CID 87193615
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxy-6-nitrophenyl)propanoate?
The IUPAC name of methyl 3-(2-hydroxy-6-nitrophenyl)propanoate (CID 174288633) is methyl 3-(2-hydroxy-6-nitrophenyl)propanoate.
What is the SMILES notation for methyl 3-(2-hydroxy-6-nitrophenyl)propanoate?
The canonical SMILES for methyl 3-(2-hydroxy-6-nitrophenyl)propanoate is COC(=O)CCc1c(O)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2-hydroxy-6-nitrophenyl)propanoate?
The InChIKey is DDYAFWIGSIGFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-16-10(13)6-5-7-8(11(14)15)3-2-4-9(7)12/h2-4,12H,5-6H2,1H3.
What are the key properties of methyl 3-(2-hydroxy-6-nitrophenyl)propanoate?
methyl 3-(2-hydroxy-6-nitrophenyl)propanoate has a molecular weight of 225.20 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxy-6-nitrophenyl)propanoate is sourced from PubChem (CID 174288633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).