(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate

C12H8BrClO4 — CID 125495360

IUPAC(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
SMILESCc1cc(=O)oc2cc(OC(=O)CBr)c(Cl)cc12
InChIInChI=1S/C12H8BrClO4/c1-6-2-11(15)17-9-4-10(18-12(16)5-13)8(14)3-7(6)9/h2-4H,5H2,1H3
InChIKeyBBFZWYDZXBIKKE-UHFFFAOYSA-N
MW331.55 g/mol
LogP3.06
Rot. Bonds2

About (6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate

(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate (PubChem CID 125495360) has the molecular formula C12H8BrClO4 and a molecular weight of 331.55 g/mol. Its IUPAC name is (6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate.

Molecular Properties

Compound Name(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
PubChem CID125495360
Molecular FormulaC12H8BrClO4
Molecular Weight331.55 g/mol
Exact Mass329.93
IUPAC Name(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
SMILESCc1cc(=O)oc2cc(OC(=O)CBr)c(Cl)cc12
InChIInChI=1S/C12H8BrClO4/c1-6-2-11(15)17-9-4-10(18-12(16)5-13)8(14)3-7(6)9/h2-4H,5H2,1H3
InChIKeyBBFZWYDZXBIKKE-UHFFFAOYSA-N
XLogP3.06
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366
(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 6924639
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 3681882
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 4823481
(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 6575756
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate?
The IUPAC name of (6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate (CID 125495360) is (6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate.
What is the SMILES notation for (6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate?
The canonical SMILES for (6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate is Cc1cc(=O)oc2cc(OC(=O)CBr)c(Cl)cc12.
What is the InChIKey of (6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate?
The InChIKey is BBFZWYDZXBIKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClO4/c1-6-2-11(15)17-9-4-10(18-12(16)5-13)8(14)3-7(6)9/h2-4H,5H2,1H3.
What are the key properties of (6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate?
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate has a molecular weight of 331.55 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate is sourced from PubChem (CID 125495360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).