5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile

C13H11BrN2O — CID 115909551

IUPAC5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile
SMILESCc1cc(Br)ccc1NCc1ccc(C#N)o1
InChIInChI=1S/C13H11BrN2O/c1-9-6-10(14)2-5-13(9)16-8-12-4-3-11(7-15)17-12/h2-6,16H,8H2,1H3
InChIKeyUKCQLVXFYDSRMT-UHFFFAOYSA-N
MW291.15 g/mol
LogP3.83
Rot. Bonds3

About 5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile

5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile (PubChem CID 115909551) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile
PubChem CID115909551
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile
SMILESCc1cc(Br)ccc1NCc1ccc(C#N)o1
InChIInChI=1S/C13H11BrN2O/c1-9-6-10(14)2-5-13(9)16-8-12-4-3-11(7-15)17-12/h2-6,16H,8H2,1H3
InChIKeyUKCQLVXFYDSRMT-UHFFFAOYSA-N
XLogP3.83
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromoanilino)methyl]furan-2-carbonitrile
CID 115909240
5-[[(4-methyl-3-pyridinyl)amino]methyl]furan-2-carbonitrile
CID 115748737
5-bromo-2-[(5-ethylfuran-2-yl)methylamino]benzonitrile
CID 82708078
5-[(2-bromo-3-chloroanilino)methyl]furan-2-carbonitrile
CID 103478709
5-[(2-methoxyanilino)methyl]furan-2-carbonitrile
CID 115742740
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
5-[(5-tert-butyl-2-methoxyanilino)methyl]furan-2-carbonitrile
CID 115743415
3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile
CID 62105766
4-bromo-N-ethyl-2-methylaniline
CID 23053407
4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
CID 107797227
[5-[(2,4-dibromoanilino)methyl]furan-2-yl]methanol
CID 64579776
2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
CID 43758770

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile?
The IUPAC name of 5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile (CID 115909551) is 5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile is Cc1cc(Br)ccc1NCc1ccc(C#N)o1.
What is the InChIKey of 5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile?
The InChIKey is UKCQLVXFYDSRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c1-9-6-10(14)2-5-13(9)16-8-12-4-3-11(7-15)17-12/h2-6,16H,8H2,1H3.
What are the key properties of 5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile?
5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile has a molecular weight of 291.15 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-methylanilino)methyl]furan-2-carbonitrile is sourced from PubChem (CID 115909551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).