2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan

C12H7BrClNO3 — CID 890633

IUPAC2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan
SMILESO=[N+]([O-])C=Cc1ccc(-c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C12H7BrClNO3/c13-10-3-1-8(7-11(10)14)12-4-2-9(18-12)5-6-15(16)17/h1-7H
InChIKeyXCVXZFRNLJKXBC-UHFFFAOYSA-N
MW328.55 g/mol
LogP4.61
Rot. Bonds3

About 2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan

2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan (PubChem CID 890633) has the molecular formula C12H7BrClNO3 and a molecular weight of 328.55 g/mol. Its IUPAC name is 2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan.

Molecular Properties

Compound Name2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan
PubChem CID890633
Molecular FormulaC12H7BrClNO3
Molecular Weight328.55 g/mol
Exact Mass326.93
IUPAC Name2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan
SMILESO=[N+]([O-])C=Cc1ccc(-c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C12H7BrClNO3/c13-10-3-1-8(7-11(10)14)12-4-2-9(18-12)5-6-15(16)17/h1-7H
InChIKeyXCVXZFRNLJKXBC-UHFFFAOYSA-N
XLogP4.61
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 54.61
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

methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126015136
ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 2951801
2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan
CID 898866
ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550
2-methyl-5-(2-nitroethenyl)furan
CID 538006
2-(4-methyl-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 124662764
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 7333580
butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126069321
2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid
CID 3152518
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236673

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan?
The IUPAC name of 2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan (CID 890633) is 2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan.
What is the SMILES notation for 2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan?
The canonical SMILES for 2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan is O=[N+]([O-])C=Cc1ccc(-c2ccc(Br)c(Cl)c2)o1.
What is the InChIKey of 2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan?
The InChIKey is XCVXZFRNLJKXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNO3/c13-10-3-1-8(7-11(10)14)12-4-2-9(18-12)5-6-15(16)17/h1-7H.
What are the key properties of 2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan?
2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan has a molecular weight of 328.55 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chlorophenyl)-5-(2-nitroethenyl)furan is sourced from PubChem (CID 890633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).