methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate

C12H8BrNO5 — CID 115512499

IUPACmethyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-c2occc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrNO5/c1-18-12(15)7-2-3-8(10(6-7)14(16)17)11-9(13)4-5-19-11/h2-6H,1H3
InChIKeyWGCJNIBYLOSPSQ-UHFFFAOYSA-N
MW326.10 g/mol
LogP3.40
Rot. Bonds3

About methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate

methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate (PubChem CID 115512499) has the molecular formula C12H8BrNO5 and a molecular weight of 326.10 g/mol. Its IUPAC name is methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate
PubChem CID115512499
Molecular FormulaC12H8BrNO5
Molecular Weight326.10 g/mol
Exact Mass324.96
IUPAC Namemethyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-c2occc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrNO5/c1-18-12(15)7-2-3-8(10(6-7)14(16)17)11-9(13)4-5-19-11/h2-6H,1H3
InChIKeyWGCJNIBYLOSPSQ-UHFFFAOYSA-N
XLogP3.40
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 53.40
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

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methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate
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methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate?
The IUPAC name of methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate (CID 115512499) is methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate is COC(=O)c1ccc(-c2occc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate?
The InChIKey is WGCJNIBYLOSPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO5/c1-18-12(15)7-2-3-8(10(6-7)14(16)17)11-9(13)4-5-19-11/h2-6H,1H3.
What are the key properties of methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate?
methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate has a molecular weight of 326.10 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate is sourced from PubChem (CID 115512499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).