7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one

C17H13Br2NO3 — CID 71589288

IUPAC7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(NCc3cc(Br)cc(Br)c3O)ccc12
InChIInChI=1S/C17H13Br2NO3/c1-9-4-16(21)23-15-7-12(2-3-13(9)15)20-8-10-5-11(18)6-14(19)17(10)22/h2-7,20,22H,8H2,1H3
InChIKeyOKAXMVMDWLVCKL-UHFFFAOYSA-N
MW439.10 g/mol
LogP4.94
Rot. Bonds3

About 7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one

7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one (PubChem CID 71589288) has the molecular formula C17H13Br2NO3 and a molecular weight of 439.10 g/mol. Its IUPAC name is 7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one
PubChem CID71589288
Molecular FormulaC17H13Br2NO3
Molecular Weight439.10 g/mol
Exact Mass436.93
IUPAC Name7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(NCc3cc(Br)cc(Br)c3O)ccc12
InChIInChI=1S/C17H13Br2NO3/c1-9-4-16(21)23-15-7-12(2-3-13(9)15)20-8-10-5-11(18)6-14(19)17(10)22/h2-7,20,22H,8H2,1H3
InChIKeyOKAXMVMDWLVCKL-UHFFFAOYSA-N
XLogP4.94
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.10
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one?
The IUPAC name of 7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one (CID 71589288) is 7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one?
The canonical SMILES for 7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(NCc3cc(Br)cc(Br)c3O)ccc12.
What is the InChIKey of 7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one?
The InChIKey is OKAXMVMDWLVCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2NO3/c1-9-4-16(21)23-15-7-12(2-3-13(9)15)20-8-10-5-11(18)6-14(19)17(10)22/h2-7,20,22H,8H2,1H3.
What are the key properties of 7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one?
7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one has a molecular weight of 439.10 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dibromo-2-hydroxyphenyl)methylamino]-4-methylchromen-2-one is sourced from PubChem (CID 71589288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).