3-bromo-7-(dimethylamino)-4-methylchromen-2-one

C12H12BrNO2 — CID 121011345

IUPAC3-bromo-7-(dimethylamino)-4-methylchromen-2-one
SMILESCc1c(Br)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C12H12BrNO2/c1-7-9-5-4-8(14(2)3)6-10(9)16-12(15)11(7)13/h4-6H,1-3H3
InChIKeyZQSBIGORZXATPE-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.93
Rot. Bonds1

About 3-bromo-7-(dimethylamino)-4-methylchromen-2-one

3-bromo-7-(dimethylamino)-4-methylchromen-2-one (PubChem CID 121011345) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-bromo-7-(dimethylamino)-4-methylchromen-2-one.

Molecular Properties

Compound Name3-bromo-7-(dimethylamino)-4-methylchromen-2-one
PubChem CID121011345
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-bromo-7-(dimethylamino)-4-methylchromen-2-one
SMILESCc1c(Br)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C12H12BrNO2/c1-7-9-5-4-8(14(2)3)6-10(9)16-12(15)11(7)13/h4-6H,1-3H3
InChIKeyZQSBIGORZXATPE-UHFFFAOYSA-N
XLogP2.93
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(dimethylamino)-4-methylchromen-2-one?
The IUPAC name of 3-bromo-7-(dimethylamino)-4-methylchromen-2-one (CID 121011345) is 3-bromo-7-(dimethylamino)-4-methylchromen-2-one.
What is the SMILES notation for 3-bromo-7-(dimethylamino)-4-methylchromen-2-one?
The canonical SMILES for 3-bromo-7-(dimethylamino)-4-methylchromen-2-one is Cc1c(Br)c(=O)oc2cc(N(C)C)ccc12.
What is the InChIKey of 3-bromo-7-(dimethylamino)-4-methylchromen-2-one?
The InChIKey is ZQSBIGORZXATPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-7-9-5-4-8(14(2)3)6-10(9)16-12(15)11(7)13/h4-6H,1-3H3.
What are the key properties of 3-bromo-7-(dimethylamino)-4-methylchromen-2-one?
3-bromo-7-(dimethylamino)-4-methylchromen-2-one has a molecular weight of 282.14 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(dimethylamino)-4-methylchromen-2-one is sourced from PubChem (CID 121011345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).