5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile

C12H8BrClN2O — CID 103478709

IUPAC5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNc2cccc(Cl)c2Br)o1
InChIInChI=1S/C12H8BrClN2O/c13-12-10(14)2-1-3-11(12)16-7-9-5-4-8(6-15)17-9/h1-5,16H,7H2
InChIKeyBBOLNLZTKHKZPN-UHFFFAOYSA-N
MW311.57 g/mol
LogP4.18
Rot. Bonds3

About 5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile

5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile (PubChem CID 103478709) has the molecular formula C12H8BrClN2O and a molecular weight of 311.57 g/mol. Its IUPAC name is 5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile
PubChem CID103478709
Molecular FormulaC12H8BrClN2O
Molecular Weight311.57 g/mol
Exact Mass309.95
IUPAC Name5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNc2cccc(Cl)c2Br)o1
InChIInChI=1S/C12H8BrClN2O/c13-12-10(14)2-1-3-11(12)16-7-9-5-4-8(6-15)17-9/h1-5,16H,7H2
InChIKeyBBOLNLZTKHKZPN-UHFFFAOYSA-N
XLogP4.18
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-methoxyanilino)methyl]furan-2-carbonitrile
CID 115742740
5-[(4-bromoanilino)methyl]furan-2-carbonitrile
CID 115909240
5-[[(2-chlorophenyl)methylamino]methyl]furan-2-carbonitrile
CID 113242812
4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile
CID 103479071
5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile
CID 115909551
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
N-[3-[(5-cyanofuran-2-yl)methylamino]-2-methylphenyl]propanamide
CID 115742778
5-[[2-(ethoxymethyl)anilino]methyl]furan-2-carbonitrile
CID 115671175
5-[[2-(2-methoxyethyl)anilino]methyl]furan-2-carbonitrile
CID 102847714
5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile
CID 107678453
5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile
CID 113481534
5-[(2-pyrazol-1-ylanilino)methyl]furan-2-carbonitrile
CID 115777643

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile?
The IUPAC name of 5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile (CID 103478709) is 5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile is N#Cc1ccc(CNc2cccc(Cl)c2Br)o1.
What is the InChIKey of 5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile?
The InChIKey is BBOLNLZTKHKZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O/c13-12-10(14)2-1-3-11(12)16-7-9-5-4-8(6-15)17-9/h1-5,16H,7H2.
What are the key properties of 5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile?
5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile has a molecular weight of 311.57 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile is sourced from PubChem (CID 103478709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).