7-amino-3,6,8-tribromo-4-methylchromen-2-one

C10H6Br3NO2 — CID 24799278

IUPAC7-amino-3,6,8-tribromo-4-methylchromen-2-one
SMILESCc1c(Br)c(=O)oc2c(Br)c(N)c(Br)cc12
InChIInChI=1S/C10H6Br3NO2/c1-3-4-2-5(11)8(14)7(13)9(4)16-10(15)6(3)12/h2H,14H2,1H3
InChIKeyBIROXPAEBQMLLQ-UHFFFAOYSA-N
MW411.88 g/mol
LogP3.97
Rot. Bonds

About 7-amino-3,6,8-tribromo-4-methylchromen-2-one

7-amino-3,6,8-tribromo-4-methylchromen-2-one (PubChem CID 24799278) has the molecular formula C10H6Br3NO2 and a molecular weight of 411.88 g/mol. Its IUPAC name is 7-amino-3,6,8-tribromo-4-methylchromen-2-one.

Molecular Properties

Compound Name7-amino-3,6,8-tribromo-4-methylchromen-2-one
PubChem CID24799278
Molecular FormulaC10H6Br3NO2
Molecular Weight411.88 g/mol
Exact Mass408.79
IUPAC Name7-amino-3,6,8-tribromo-4-methylchromen-2-one
SMILESCc1c(Br)c(=O)oc2c(Br)c(N)c(Br)cc12
InChIInChI=1S/C10H6Br3NO2/c1-3-4-2-5(11)8(14)7(13)9(4)16-10(15)6(3)12/h2H,14H2,1H3
InChIKeyBIROXPAEBQMLLQ-UHFFFAOYSA-N
XLogP3.97
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3,6,8-tribromo-4-methylchromen-2-one?
The IUPAC name of 7-amino-3,6,8-tribromo-4-methylchromen-2-one (CID 24799278) is 7-amino-3,6,8-tribromo-4-methylchromen-2-one.
What is the SMILES notation for 7-amino-3,6,8-tribromo-4-methylchromen-2-one?
The canonical SMILES for 7-amino-3,6,8-tribromo-4-methylchromen-2-one is Cc1c(Br)c(=O)oc2c(Br)c(N)c(Br)cc12.
What is the InChIKey of 7-amino-3,6,8-tribromo-4-methylchromen-2-one?
The InChIKey is BIROXPAEBQMLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br3NO2/c1-3-4-2-5(11)8(14)7(13)9(4)16-10(15)6(3)12/h2H,14H2,1H3.
What are the key properties of 7-amino-3,6,8-tribromo-4-methylchromen-2-one?
7-amino-3,6,8-tribromo-4-methylchromen-2-one has a molecular weight of 411.88 g/mol, XLogP of 3.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3,6,8-tribromo-4-methylchromen-2-one is sourced from PubChem (CID 24799278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).