methyl 2-(3-methoxy-4-nitrophenyl)propanoate

C11H13NO5 — CID 119092971

IUPACmethyl 2-(3-methoxy-4-nitrophenyl)propanoate
SMILESCOC(=O)C(C)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C11H13NO5/c1-7(11(13)17-3)8-4-5-9(12(14)15)10(6-8)16-2/h4-7H,1-3H3
InChIKeyMOUXSBSBKHUYOI-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-(3-methoxy-4-nitrophenyl)propanoate

methyl 2-(3-methoxy-4-nitrophenyl)propanoate (PubChem CID 119092971) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 2-(3-methoxy-4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-methoxy-4-nitrophenyl)propanoate
PubChem CID119092971
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namemethyl 2-(3-methoxy-4-nitrophenyl)propanoate
SMILESCOC(=O)C(C)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C11H13NO5/c1-7(11(13)17-3)8-4-5-9(12(14)15)10(6-8)16-2/h4-7H,1-3H3
InChIKeyMOUXSBSBKHUYOI-UHFFFAOYSA-N
XLogP1.88
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 2-(3-acetyl-4-nitrophenyl)propanoate
CID 57255171
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid
CID 175562420
2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 137477444
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 129231949
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
(5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
CID 72685770
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
3-(3-methoxy-4-nitroanilino)butanamide
CID 115684995

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methoxy-4-nitrophenyl)propanoate?
The IUPAC name of methyl 2-(3-methoxy-4-nitrophenyl)propanoate (CID 119092971) is methyl 2-(3-methoxy-4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-(3-methoxy-4-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-(3-methoxy-4-nitrophenyl)propanoate is COC(=O)C(C)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of methyl 2-(3-methoxy-4-nitrophenyl)propanoate?
The InChIKey is MOUXSBSBKHUYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-7(11(13)17-3)8-4-5-9(12(14)15)10(6-8)16-2/h4-7H,1-3H3.
What are the key properties of methyl 2-(3-methoxy-4-nitrophenyl)propanoate?
methyl 2-(3-methoxy-4-nitrophenyl)propanoate has a molecular weight of 239.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxy-4-nitrophenyl)propanoate is sourced from PubChem (CID 119092971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).