[(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

C13H14N2O6 — CID 9125063

IUPAC[(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)O[C@@H](C)C#N)cc1OC
InChIInChI=1S/C13H14N2O6/c1-4-20-12-6-10(15(17)18)9(5-11(12)19-3)13(16)21-8(2)7-14/h5-6,8H,4H2,1-3H3/t8-/m0/s1
InChIKeyRSYJDZYNBCHAGL-QMMMGPOBSA-N
MW294.26 g/mol
LogP2.07
Rot. Bonds6

About [(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

[(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 9125063) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID9125063
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name[(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)O[C@@H](C)C#N)cc1OC
InChIInChI=1S/C13H14N2O6/c1-4-20-12-6-10(15(17)18)9(5-11(12)19-3)13(16)21-8(2)7-14/h5-6,8H,4H2,1-3H3/t8-/m0/s1
InChIKeyRSYJDZYNBCHAGL-QMMMGPOBSA-N
XLogP2.07
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 ≤ 52.07
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

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125131
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124956
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 8625879
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 8625952
(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 9044040
[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 18224920
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124928
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404702
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 55424793
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 46626102
methyl 5-[2-(4-ethoxy-5-methoxy-2-nitrobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46683510
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 9125063) is [(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)O[C@@H](C)C#N)cc1OC.
What is the InChIKey of [(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is RSYJDZYNBCHAGL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-4-20-12-6-10(15(17)18)9(5-11(12)19-3)13(16)21-8(2)7-14/h5-6,8H,4H2,1-3H3/t8-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
[(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 294.26 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 9125063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).