2-bromo-N-cyano-N-methylfuran-3-carboxamide

C7H5BrN2O2 — CID 130615092

IUPAC2-bromo-N-cyano-N-methylfuran-3-carboxamide
SMILESCN(C#N)C(=O)c1ccoc1Br
InChIInChI=1S/C7H5BrN2O2/c1-10(4-9)7(11)5-2-3-12-6(5)8/h2-3H,1H3
InChIKeyZSGDSGHVQNOYND-UHFFFAOYSA-N
MW229.03 g/mol
LogP1.60
Rot. Bonds1

About 2-bromo-N-cyano-N-methylfuran-3-carboxamide

2-bromo-N-cyano-N-methylfuran-3-carboxamide (PubChem CID 130615092) has the molecular formula C7H5BrN2O2 and a molecular weight of 229.03 g/mol. Its IUPAC name is 2-bromo-N-cyano-N-methylfuran-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-cyano-N-methylfuran-3-carboxamide
PubChem CID130615092
Molecular FormulaC7H5BrN2O2
Molecular Weight229.03 g/mol
Exact Mass227.95
IUPAC Name2-bromo-N-cyano-N-methylfuran-3-carboxamide
SMILESCN(C#N)C(=O)c1ccoc1Br
InChIInChI=1S/C7H5BrN2O2/c1-10(4-9)7(11)5-2-3-12-6(5)8/h2-3H,1H3
InChIKeyZSGDSGHVQNOYND-UHFFFAOYSA-N
XLogP1.60
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.03
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(cyanomethyl)-N-methylfuran-3-carboxamide
CID 106852111
2-bromo-N-(3-bromopropyl)-N-methylfuran-3-carboxamide
CID 106441118
2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylfuran-3-carboxamide
CID 106854337
2-bromo-N-(cyanomethyl)-N-cyclopentylfuran-3-carboxamide
CID 106852142
2-bromo-N-methyl-N-(1-thiophen-2-ylethyl)furan-3-carboxamide
CID 106853561
2-bromo-N-(4-ethylphenyl)-N-methylfuran-3-carboxamide
CID 106853847
2-bromo-N-methyl-N-piperidin-4-ylfuran-3-carboxamide
CID 106855036
2-bromo-N-methyl-N-(pyridin-4-ylmethyl)furan-3-carboxamide
CID 106852639
2-(2-bromofuran-3-carbonyl)butanenitrile
CID 106854501
2-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)furan-3-carboxamide
CID 106854125
N-cyano-2-iodo-N-methylbenzamide
CID 130884636
1-(2-bromofuran-3-yl)-3-methylbutan-1-one
CID 106856556

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyano-N-methylfuran-3-carboxamide?
The IUPAC name of 2-bromo-N-cyano-N-methylfuran-3-carboxamide (CID 130615092) is 2-bromo-N-cyano-N-methylfuran-3-carboxamide.
What is the SMILES notation for 2-bromo-N-cyano-N-methylfuran-3-carboxamide?
The canonical SMILES for 2-bromo-N-cyano-N-methylfuran-3-carboxamide is CN(C#N)C(=O)c1ccoc1Br.
What is the InChIKey of 2-bromo-N-cyano-N-methylfuran-3-carboxamide?
The InChIKey is ZSGDSGHVQNOYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O2/c1-10(4-9)7(11)5-2-3-12-6(5)8/h2-3H,1H3.
What are the key properties of 2-bromo-N-cyano-N-methylfuran-3-carboxamide?
2-bromo-N-cyano-N-methylfuran-3-carboxamide has a molecular weight of 229.03 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyano-N-methylfuran-3-carboxamide is sourced from PubChem (CID 130615092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).