2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C16H15BrN2O3 — CID 2839134

IUPAC2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(Br)o1
InChIInChI=1S/C16H15BrN2O3/c1-16(2)5-9(20)14-11(6-16)22-15(19)8(7-18)13(14)10-3-4-12(17)21-10/h3-4,13H,5-6,19H2,1-2H3
InChIKeyQBNGNTMAZZLUNA-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.49
Rot. Bonds1

About 2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2839134) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is 2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2839134
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(Br)o1
InChIInChI=1S/C16H15BrN2O3/c1-16(2)5-9(20)14-11(6-16)22-15(19)8(7-18)13(14)10-3-4-12(17)21-10/h3-4,13H,5-6,19H2,1-2H3
InChIKeyQBNGNTMAZZLUNA-UHFFFAOYSA-N
XLogP3.49
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2839134) is 2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(Br)o1.
What is the InChIKey of 2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is QBNGNTMAZZLUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-16(2)5-9(20)14-11(6-16)22-15(19)8(7-18)13(14)10-3-4-12(17)21-10/h3-4,13H,5-6,19H2,1-2H3.
What are the key properties of 2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 363.21 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromofuran-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2839134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).