2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene

C24H28N2O4 — CID 162256850

IUPAC2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene
SMILESCc1c(N)ccc2c1C=CC(C)(C)O2.Cc1c([N+](=O)[O-])ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C12H13NO3.C12H15NO/c1-8-9-6-7-12(2,3)16-11(9)5-4-10(8)13(14)15;1-8-9-6-7-12(2,3)14-11(9)5-4-10(8)13/h4-7H,1-3H3;4-7H,13H2,1-3H3
InChIKeyZYSAOVFZRZEZIF-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.85
Rot. Bonds1

About 2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene

2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene (PubChem CID 162256850) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene.

Molecular Properties

Compound Name2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene
PubChem CID162256850
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene
SMILESCc1c(N)ccc2c1C=CC(C)(C)O2.Cc1c([N+](=O)[O-])ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C12H13NO3.C12H15NO/c1-8-9-6-7-12(2,3)16-11(9)5-4-10(8)13(14)15;1-8-9-6-7-12(2,3)14-11(9)5-4-10(8)13/h4-7H,1-3H3;4-7H,13H2,1-3H3
InChIKeyZYSAOVFZRZEZIF-UHFFFAOYSA-N
XLogP5.85
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene?
The IUPAC name of 2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene (CID 162256850) is 2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene.
What is the SMILES notation for 2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene?
The canonical SMILES for 2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene is Cc1c(N)ccc2c1C=CC(C)(C)O2.Cc1c([N+](=O)[O-])ccc2c1C=CC(C)(C)O2.
What is the InChIKey of 2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene?
The InChIKey is ZYSAOVFZRZEZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.C12H15NO/c1-8-9-6-7-12(2,3)16-11(9)5-4-10(8)13(14)15;1-8-9-6-7-12(2,3)14-11(9)5-4-10(8)13/h4-7H,1-3H3;4-7H,13H2,1-3H3.
What are the key properties of 2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene?
2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene has a molecular weight of 408.50 g/mol, XLogP of 5.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene is sourced from PubChem (CID 162256850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).