4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one

C27H25N5O7 — CID 160671563

IUPAC4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(Oc2ccc(C)c([N+](=O)[O-])c2)ccn1.Cc1ccc(Oc2ccnc(N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4.C12H11N3O3/c1-10-3-4-13(9-15(10)17(19)20)21-14-5-6-16-12(8-14)7-11(2)18;1-8-2-3-9(6-11(8)15(16)17)18-10-4-5-14-12(13)7-10/h3-6,8-9H,7H2,1-2H3;2-7H,1H3,(H2,13,14)
InChIKeyRMZLHVUMKHTAQQ-UHFFFAOYSA-N
MW531.53 g/mol
LogP5.89
Rot. Bonds8

About 4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one

4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one (PubChem CID 160671563) has the molecular formula C27H25N5O7 and a molecular weight of 531.53 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one
PubChem CID160671563
Molecular FormulaC27H25N5O7
Molecular Weight531.53 g/mol
Exact Mass531.18
IUPAC Name4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(Oc2ccc(C)c([N+](=O)[O-])c2)ccn1.Cc1ccc(Oc2ccnc(N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4.C12H11N3O3/c1-10-3-4-13(9-15(10)17(19)20)21-14-5-6-16-12(8-14)7-11(2)18;1-8-2-3-9(6-11(8)15(16)17)18-10-4-5-14-12(13)7-10/h3-6,8-9H,7H2,1-2H3;2-7H,1H3,(H2,13,14)
InChIKeyRMZLHVUMKHTAQQ-UHFFFAOYSA-N
XLogP5.89
TPSA173.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one?
The IUPAC name of 4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one (CID 160671563) is 4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one.
What is the SMILES notation for 4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one?
The canonical SMILES for 4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(Oc2ccc(C)c([N+](=O)[O-])c2)ccn1.Cc1ccc(Oc2ccnc(N)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one?
The InChIKey is RMZLHVUMKHTAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4.C12H11N3O3/c1-10-3-4-13(9-15(10)17(19)20)21-14-5-6-16-12(8-14)7-11(2)18;1-8-2-3-9(6-11(8)15(16)17)18-10-4-5-14-12(13)7-10/h3-6,8-9H,7H2,1-2H3;2-7H,1H3,(H2,13,14).
What are the key properties of 4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one?
4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one has a molecular weight of 531.53 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrophenoxy)pyridin-2-amine;1-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one is sourced from PubChem (CID 160671563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).