methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate

C8H7NO4S — CID 85167112

IUPACmethyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C8H7NO4S/c1-13-8(10)5-3-6-2-4-7(14-6)9(11)12/h2-5H,1H3
InChIKeyJOJKQQWDBZFHGG-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.84
Rot. Bonds3

About methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate

methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate (PubChem CID 85167112) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
PubChem CID85167112
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Namemethyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C8H7NO4S/c1-13-8(10)5-3-6-2-4-7(14-6)9(11)12/h2-5H,1H3
InChIKeyJOJKQQWDBZFHGG-UHFFFAOYSA-N
XLogP1.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate?
The IUPAC name of methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate (CID 85167112) is methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate is COC(=O)C=Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate?
The InChIKey is JOJKQQWDBZFHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c1-13-8(10)5-3-6-2-4-7(14-6)9(11)12/h2-5H,1H3.
What are the key properties of methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate?
methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate has a molecular weight of 213.21 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 85167112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).