2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C18H26N2O2 — CID 3120754

IUPAC2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H26N2O2/c1-4-5-6-7-8-12-13(11-19)17(20)22-15-10-18(2,3)9-14(21)16(12)15/h12H,4-10,20H2,1-3H3
InChIKeyRNXHADDNDXRCHU-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.94
Rot. Bonds5

About 2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3120754) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3120754
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H26N2O2/c1-4-5-6-7-8-12-13(11-19)17(20)22-15-10-18(2,3)9-14(21)16(12)15/h12H,4-10,20H2,1-3H3
InChIKeyRNXHADDNDXRCHU-UHFFFAOYSA-N
XLogP3.94
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3120754) is 2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is RNXHADDNDXRCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-5-6-7-8-12-13(11-19)17(20)22-15-10-18(2,3)9-14(21)16(12)15/h12H,4-10,20H2,1-3H3.
What are the key properties of 2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 302.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3120754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).