methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate

C8H6BrNO5 — CID 23274186

IUPACmethyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Br)o1)[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO5/c1-14-8(11)6(10(12)13)4-5-2-3-7(9)15-5/h2-4H,1H3/b6-4+
InChIKeyXBKOCRRKOPWCAY-GQCTYLIASA-N
MW276.04 g/mol
LogP1.83
Rot. Bonds3

About methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate

methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate (PubChem CID 23274186) has the molecular formula C8H6BrNO5 and a molecular weight of 276.04 g/mol. Its IUPAC name is methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate
PubChem CID23274186
Molecular FormulaC8H6BrNO5
Molecular Weight276.04 g/mol
Exact Mass274.94
IUPAC Namemethyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Br)o1)[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO5/c1-14-8(11)6(10(12)13)4-5-2-3-7(9)15-5/h2-4H,1H3/b6-4+
InChIKeyXBKOCRRKOPWCAY-GQCTYLIASA-N
XLogP1.83
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
LogP ≤ 51.83
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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Related Compounds

methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate
CID 23274063
methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate
CID 23274857
methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate
CID 10512117
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
methyl (Z)-2-nitrobut-2-enoate
CID 12572507
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
1-(5-bromofuran-2-yl)-N-methylmethanimine oxide
CID 53396682
methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71335673
methyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-4-(1,3-dithiolan-2-ylidene)-5-oxohexanoate
CID 134836514
methyl 3-amino-2-nitroprop-2-enoate
CID 23278656
methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
CID 20519566
methyl 5-(2-nitrobut-1-enyl)furan-2-carboxylate
CID 76913052

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate?
The IUPAC name of methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate (CID 23274186) is methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate is COC(=O)/C(=C\c1ccc(Br)o1)[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate?
The InChIKey is XBKOCRRKOPWCAY-GQCTYLIASA-N. The full InChI is InChI=1S/C8H6BrNO5/c1-14-8(11)6(10(12)13)4-5-2-3-7(9)15-5/h2-4H,1H3/b6-4+.
What are the key properties of methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate?
methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate has a molecular weight of 276.04 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate is sourced from PubChem (CID 23274186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).