methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate

C13H15NO5 — CID 102578095

IUPACmethyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-18-11-8-6-10(7-9-11)4-3-5-12(14(16)17)13(15)19-2/h3-4,6-9,12H,5H2,1-2H3/b4-3+
InChIKeyQBKBPHNBFVOFHQ-ONEGZZNKSA-N
MW265.27 g/mol
LogP1.92
Rot. Bonds6

About methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate

methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate (PubChem CID 102578095) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate
PubChem CID102578095
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Namemethyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-18-11-8-6-10(7-9-11)4-3-5-12(14(16)17)13(15)19-2/h3-4,6-9,12H,5H2,1-2H3/b4-3+
InChIKeyQBKBPHNBFVOFHQ-ONEGZZNKSA-N
XLogP1.92
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
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

dimethyl 2-[(Z)-3-(4-methoxyphenyl)prop-2-enyl]propanedioate
CID 102494225
(E)-5-(4-methoxyphenyl)pent-4-en-2-amine
CID 55254782
methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]acetamide
CID 129353993
3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
CID 87676467
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
2-[3-(4-methoxyphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 57005653
ethyl N-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]carbamate
CID 134116743
(E)-4-(4-methoxyphenyl)-N,N-dimethylbut-3-enamide
CID 11424540
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
[(E)-3-(4-methoxyphenyl)prop-2-enyl] 2,2-diphenylacetate
CID 101380473

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate?
The IUPAC name of methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate (CID 102578095) is methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate.
What is the SMILES notation for methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate?
The canonical SMILES for methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate is COC(=O)C(C/C=C/c1ccc(OC)cc1)[N+](=O)[O-].
What is the InChIKey of methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate?
The InChIKey is QBKBPHNBFVOFHQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15NO5/c1-18-11-8-6-10(7-9-11)4-3-5-12(14(16)17)13(15)19-2/h3-4,6-9,12H,5H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate?
methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate has a molecular weight of 265.27 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate is sourced from PubChem (CID 102578095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).