2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile

C14H12N4O2 — CID 723296

IUPAC2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2(C#N)C#N
InChIInChI=1S/C14H12N4O2/c1-13(2)3-9(19)11-10(4-13)20-12(18)8(5-15)14(11,6-16)7-17/h3-4,18H2,1-2H3
InChIKeyGJZDFWFEGWLQRT-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.39
Rot. Bonds

About 2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile

2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile (PubChem CID 723296) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile
PubChem CID723296
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2(C#N)C#N
InChIInChI=1S/C14H12N4O2/c1-13(2)3-9(19)11-10(4-13)20-12(18)8(5-15)14(11,6-16)7-17/h3-4,18H2,1-2H3
InChIKeyGJZDFWFEGWLQRT-UHFFFAOYSA-N
XLogP1.39
TPSA123.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_B(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile (CID 723296) is 2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2(C#N)C#N.
What is the InChIKey of 2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile?
The InChIKey is GJZDFWFEGWLQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-13(2)3-9(19)11-10(4-13)20-12(18)8(5-15)14(11,6-16)7-17/h3-4,18H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile?
2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile has a molecular weight of 268.28 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-5-oxo-6,8-dihydrochromene-3,4,4-tricarbonitrile is sourced from PubChem (CID 723296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).