6-bromo-3-propylchromen-2-one

C12H11BrO2 — CID 57275772

IUPAC6-bromo-3-propylchromen-2-one
SMILESCCCc1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C12H11BrO2/c1-2-3-8-6-9-7-10(13)4-5-11(9)15-12(8)14/h4-7H,2-3H2,1H3
InChIKeyHONTVDXAKJLKGG-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.51
Rot. Bonds2

About 6-bromo-3-propylchromen-2-one

6-bromo-3-propylchromen-2-one (PubChem CID 57275772) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 6-bromo-3-propylchromen-2-one.

Molecular Properties

Compound Name6-bromo-3-propylchromen-2-one
PubChem CID57275772
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name6-bromo-3-propylchromen-2-one
SMILESCCCc1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C12H11BrO2/c1-2-3-8-6-9-7-10(13)4-5-11(9)15-12(8)14/h4-7H,2-3H2,1H3
InChIKeyHONTVDXAKJLKGG-UHFFFAOYSA-N
XLogP3.51
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-ethylchromen-2-one
CID 53243812
6-bromo-3-methylchromen-2-one
CID 14956088
3-butyl-6-fluorochromen-2-one
CID 162411608
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
6-bromo-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 5417935
5-bromo-2-(ethylsulfonylmethyl)-1-benzofuran
CID 117175888
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
3-(bromomethyl)-6-chlorochromen-2-one
CID 122396911
5,8-dimethyl-3-propylchromen-2-one
CID 138453827
ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
CID 3769308
N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide
CID 15998321
3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one
CID 81416509

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-propylchromen-2-one?
The IUPAC name of 6-bromo-3-propylchromen-2-one (CID 57275772) is 6-bromo-3-propylchromen-2-one.
What is the SMILES notation for 6-bromo-3-propylchromen-2-one?
The canonical SMILES for 6-bromo-3-propylchromen-2-one is CCCc1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-3-propylchromen-2-one?
The InChIKey is HONTVDXAKJLKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-2-3-8-6-9-7-10(13)4-5-11(9)15-12(8)14/h4-7H,2-3H2,1H3.
What are the key properties of 6-bromo-3-propylchromen-2-one?
6-bromo-3-propylchromen-2-one has a molecular weight of 267.12 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-propylchromen-2-one is sourced from PubChem (CID 57275772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).