methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate

C13H13NO5S — CID 143892120

IUPACmethyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate
SMILESC=C/C=C\C(Oc1sccc1[N+](=O)[O-])=C(/C)C(=O)OC
InChIInChI=1S/C13H13NO5S/c1-4-5-6-11(9(2)12(15)18-3)19-13-10(14(16)17)7-8-20-13/h4-8H,1H2,2-3H3/b6-5-,11-9-
InChIKeyMNCBKEOLBFQQBO-AZFXQDNWSA-N
MW295.32 g/mol
LogP3.22
Rot. Bonds6

About methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate

methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate (PubChem CID 143892120) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate
PubChem CID143892120
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Namemethyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate
SMILESC=C/C=C\C(Oc1sccc1[N+](=O)[O-])=C(/C)C(=O)OC
InChIInChI=1S/C13H13NO5S/c1-4-5-6-11(9(2)12(15)18-3)19-13-10(14(16)17)7-8-20-13/h4-8H,1H2,2-3H3/b6-5-,11-9-
InChIKeyMNCBKEOLBFQQBO-AZFXQDNWSA-N
XLogP3.22
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate?
The IUPAC name of methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate (CID 143892120) is methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate is C=C/C=C\C(Oc1sccc1[N+](=O)[O-])=C(/C)C(=O)OC.
What is the InChIKey of methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate?
The InChIKey is MNCBKEOLBFQQBO-AZFXQDNWSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-4-5-6-11(9(2)12(15)18-3)19-13-10(14(16)17)7-8-20-13/h4-8H,1H2,2-3H3/b6-5-,11-9-.
What are the key properties of methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate?
methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate has a molecular weight of 295.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4Z)-2-methyl-3-(3-nitrothiophen-2-yl)oxyhepta-2,4,6-trienoate is sourced from PubChem (CID 143892120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).