(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate

C10H12N2O5 — CID 6561337

IUPAC(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
SMILESCOc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-17-9-3-2-6(4-7(11)10(13)14)5-8(9)12(15)16/h2-3,5,7H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyMZNPRACFHIBIGU-ZETCQYMHSA-N
MW240.22 g/mol
LogP-1.49
Rot. Bonds5

About (2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate

(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate (PubChem CID 6561337) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
PubChem CID6561337
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
SMILESCOc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-17-9-3-2-6(4-7(11)10(13)14)5-8(9)12(15)16/h2-3,5,7H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyMZNPRACFHIBIGU-ZETCQYMHSA-N
XLogP-1.49
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.49
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

3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
5-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pentan-2-one
CID 103344130
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate
CID 4067595
ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
CID 5105289
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81229652
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate (CID 6561337) is (2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate is COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate?
The InChIKey is MZNPRACFHIBIGU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-17-9-3-2-6(4-7(11)10(13)14)5-8(9)12(15)16/h2-3,5,7H,4,11H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate?
(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate has a molecular weight of 240.22 g/mol, XLogP of -1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate is sourced from PubChem (CID 6561337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).