methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid

C19H20N2O8 — CID 169232729

IUPACmethyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
SMILESCOC(=O)CCc1ccccc1[N+](=O)[O-].O=C(O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4.C9H9NO4/c1-15-10(12)7-6-8-4-2-3-5-9(8)11(13)14;11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h2-5H,6-7H2,1H3;1-4H,5-6H2,(H,11,12)
InChIKeyGQQRSASDKRBBAW-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.31
Rot. Bonds8

About methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid

methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid (PubChem CID 169232729) has the molecular formula C19H20N2O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Namemethyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
PubChem CID169232729
Molecular FormulaC19H20N2O8
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Namemethyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
SMILESCOC(=O)CCc1ccccc1[N+](=O)[O-].O=C(O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4.C9H9NO4/c1-15-10(12)7-6-8-4-2-3-5-9(8)11(13)14;11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h2-5H,6-7H2,1H3;1-4H,5-6H2,(H,11,12)
InChIKeyGQQRSASDKRBBAW-UHFFFAOYSA-N
XLogP3.31
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
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-(2-nitrophenyl)acetate
CID 520464
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 3-(2-hydroxy-6-nitrophenyl)propanoate
CID 174288633
(4-fluorophenyl) 3-(2-nitrophenyl)propanoate
CID 156509085
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid
CID 63061615
methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
CID 60714518
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
3-[ethyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 61007834
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid?
The IUPAC name of methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid (CID 169232729) is methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid.
What is the SMILES notation for methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid?
The canonical SMILES for methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid is COC(=O)CCc1ccccc1[N+](=O)[O-].O=C(O)CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid?
The InChIKey is GQQRSASDKRBBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C9H9NO4/c1-15-10(12)7-6-8-4-2-3-5-9(8)11(13)14;11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h2-5H,6-7H2,1H3;1-4H,5-6H2,(H,11,12).
What are the key properties of methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid?
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid has a molecular weight of 404.38 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 169232729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).