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

C17H18N2O3 — CID 3112861

IUPAC2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)o1
InChIInChI=1S/C17H18N2O3/c1-9-4-5-12(21-9)14-10(8-18)16(19)22-13-7-17(2,3)6-11(20)15(13)14/h4-5,14H,6-7,19H2,1-3H3
InChIKeyPCQNNGXTXMGJNU-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.04
Rot. Bonds1

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

2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3112861) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3112861
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)o1
InChIInChI=1S/C17H18N2O3/c1-9-4-5-12(21-9)14-10(8-18)16(19)22-13-7-17(2,3)6-11(20)15(13)14/h4-5,14H,6-7,19H2,1-3H3
InChIKeyPCQNNGXTXMGJNU-UHFFFAOYSA-N
XLogP3.04
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3112861) is 2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is Cc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)o1.
What is the InChIKey of 2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is PCQNNGXTXMGJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-9-4-5-12(21-9)14-10(8-18)16(19)22-13-7-17(2,3)6-11(20)15(13)14/h4-5,14H,6-7,19H2,1-3H3.
What are the key properties of 2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 298.34 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3112861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).