2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane

C25H32N2O4 — CID 142867747

IUPAC2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane
SMILESCC1(C)C=Cc2ccc(N)cc2O1.CC1(C)C=Cc2ccc([N+](=O)[O-])cc2O1.CCC
InChIInChI=1S/C11H11NO3.C11H13NO.C3H8/c1-11(2)6-5-8-3-4-9(12(13)14)7-10(8)15-11;1-11(2)6-5-8-3-4-9(12)7-10(8)13-11;1-3-2/h3-7H,1-2H3;3-7H,12H2,1-2H3;3H2,1-2H3
InChIKeyYCEVITOPPWJSJG-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.65
Rot. Bonds1

About 2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane

2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane (PubChem CID 142867747) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane.

Molecular Properties

Compound Name2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane
PubChem CID142867747
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane
SMILESCC1(C)C=Cc2ccc(N)cc2O1.CC1(C)C=Cc2ccc([N+](=O)[O-])cc2O1.CCC
InChIInChI=1S/C11H11NO3.C11H13NO.C3H8/c1-11(2)6-5-8-3-4-9(12(13)14)7-10(8)15-11;1-11(2)6-5-8-3-4-9(12)7-10(8)13-11;1-3-2/h3-7H,1-2H3;3-7H,12H2,1-2H3;3H2,1-2H3
InChIKeyYCEVITOPPWJSJG-UHFFFAOYSA-N
XLogP6.65
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.65
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-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane?
The IUPAC name of 2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane (CID 142867747) is 2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane.
What is the SMILES notation for 2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane?
The canonical SMILES for 2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane is CC1(C)C=Cc2ccc(N)cc2O1.CC1(C)C=Cc2ccc([N+](=O)[O-])cc2O1.CCC.
What is the InChIKey of 2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane?
The InChIKey is YCEVITOPPWJSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3.C11H13NO.C3H8/c1-11(2)6-5-8-3-4-9(12(13)14)7-10(8)15-11;1-11(2)6-5-8-3-4-9(12)7-10(8)13-11;1-3-2/h3-7H,1-2H3;3-7H,12H2,1-2H3;3H2,1-2H3.
What are the key properties of 2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane?
2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane has a molecular weight of 424.54 g/mol, XLogP of 6.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane is sourced from PubChem (CID 142867747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).