methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate

C13H14N2O6 — CID 26435273

IUPACmethyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate
SMILESCOC(=O)C[C@H](C#N)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-19-11-5-9(8(7-14)4-13(16)21-3)10(15(17)18)6-12(11)20-2/h5-6,8H,4H2,1-3H3/t8-/m1/s1
InChIKeyHRWRBHWBIXXULQ-MRVPVSSYSA-N
MW294.26 g/mol
LogP1.78
Rot. Bonds6

About methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate

methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate (PubChem CID 26435273) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate
PubChem CID26435273
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Namemethyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate
SMILESCOC(=O)C[C@H](C#N)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-19-11-5-9(8(7-14)4-13(16)21-3)10(15(17)18)6-12(11)20-2/h5-6,8H,4H2,1-3H3/t8-/m1/s1
InChIKeyHRWRBHWBIXXULQ-MRVPVSSYSA-N
XLogP1.78
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
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

2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide
CID 121223924
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide
CID 122547579
ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate
CID 122508090

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate?
The IUPAC name of methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate (CID 26435273) is methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate is COC(=O)C[C@H](C#N)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate?
The InChIKey is HRWRBHWBIXXULQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-19-11-5-9(8(7-14)4-13(16)21-3)10(15(17)18)6-12(11)20-2/h5-6,8H,4H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate?
methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate has a molecular weight of 294.26 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate is sourced from PubChem (CID 26435273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).