2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan

C13H10BrNO3 — CID 898866

IUPAC2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan
SMILESCc1ccc(-c2ccc(C=C[N+](=O)[O-])o2)c(Br)c1
InChIInChI=1S/C13H10BrNO3/c1-9-2-4-11(12(14)8-9)13-5-3-10(18-13)6-7-15(16)17/h2-8H,1H3
InChIKeyKLIIHHLSQXBJIS-UHFFFAOYSA-N
MW308.13 g/mol
LogP4.26
Rot. Bonds3

About 2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan

2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan (PubChem CID 898866) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan
PubChem CID898866
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan
SMILESCc1ccc(-c2ccc(C=C[N+](=O)[O-])o2)c(Br)c1
InChIInChI=1S/C13H10BrNO3/c1-9-2-4-11(12(14)8-9)13-5-3-10(18-13)6-7-15(16)17/h2-8H,1H3
InChIKeyKLIIHHLSQXBJIS-UHFFFAOYSA-N
XLogP4.26
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(4-methyl-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 124662764
(NE)-N-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydroxylamine
CID 50879288
2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4985952
2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan
CID 890633
2-methyl-5-(2-nitroethenyl)furan
CID 538006
2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole
CID 4570126
2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid
CID 3152518
5-(2-bromo-5-methylphenyl)furan-2-carbaldehyde
CID 82767033
5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2872145
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one
CID 18209513

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan (CID 898866) is 2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan is Cc1ccc(-c2ccc(C=C[N+](=O)[O-])o2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan?
The InChIKey is KLIIHHLSQXBJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c1-9-2-4-11(12(14)8-9)13-5-3-10(18-13)6-7-15(16)17/h2-8H,1H3.
What are the key properties of 2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan?
2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan has a molecular weight of 308.13 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan is sourced from PubChem (CID 898866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).