methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate

C13H15NO6 — CID 11119512

IUPACmethyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate
SMILESCOC(=O)/C=C/[C@H](Cc1ccc(OC)cc1)O[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-18-11-5-3-10(4-6-11)9-12(20-14(16)17)7-8-13(15)19-2/h3-8,12H,9H2,1-2H3/b8-7+/t12-/m1/s1
InChIKeyXSQZGDBWQSBTNI-ABZNLYFFSA-N
MW281.26 g/mol
LogP1.54
Rot. Bonds7

About methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate

methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate (PubChem CID 11119512) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate
PubChem CID11119512
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate
SMILESCOC(=O)/C=C/[C@H](Cc1ccc(OC)cc1)O[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-18-11-5-3-10(4-6-11)9-12(20-14(16)17)7-8-13(15)19-2/h3-8,12H,9H2,1-2H3/b8-7+/t12-/m1/s1
InChIKeyXSQZGDBWQSBTNI-ABZNLYFFSA-N
XLogP1.54
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
(4-methoxyphenyl)methanol;nitric acid
CID 71402449
3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
CID 87676467
1-methoxy-4-(2-nitrobutyl)benzene
CID 121217488
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate
CID 79896498
ethyl (E,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11291018
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl)methanol
CID 7738
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate?
The IUPAC name of methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate (CID 11119512) is methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate.
What is the SMILES notation for methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate?
The canonical SMILES for methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate is COC(=O)/C=C/[C@H](Cc1ccc(OC)cc1)O[N+](=O)[O-].
What is the InChIKey of methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate?
The InChIKey is XSQZGDBWQSBTNI-ABZNLYFFSA-N. The full InChI is InChI=1S/C13H15NO6/c1-18-11-5-3-10(4-6-11)9-12(20-14(16)17)7-8-13(15)19-2/h3-8,12H,9H2,1-2H3/b8-7+/t12-/m1/s1.
What are the key properties of methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate?
methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate has a molecular weight of 281.26 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate is sourced from PubChem (CID 11119512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).