2-(7-methyl-2-oxochromen-4-yl)acetate

C12H9O4- — CID 4257034

IUPAC2-(7-methyl-2-oxochromen-4-yl)acetate
SMILESCc1ccc2c(CC(=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C12H10O4/c1-7-2-3-9-8(5-11(13)14)6-12(15)16-10(9)4-7/h2-4,6H,5H2,1H3,(H,13,14)/p-1
InChIKeyVDQLZKYCWITDPF-UHFFFAOYSA-M
MW217.20 g/mol
LogP0.39
Rot. Bonds2

About 2-(7-methyl-2-oxochromen-4-yl)acetate

2-(7-methyl-2-oxochromen-4-yl)acetate (PubChem CID 4257034) has the molecular formula C12H9O4- and a molecular weight of 217.20 g/mol. Its IUPAC name is 2-(7-methyl-2-oxochromen-4-yl)acetate.

Molecular Properties

Compound Name2-(7-methyl-2-oxochromen-4-yl)acetate
PubChem CID4257034
Molecular FormulaC12H9O4-
Molecular Weight217.20 g/mol
Exact Mass217.05
IUPAC Name2-(7-methyl-2-oxochromen-4-yl)acetate
SMILESCc1ccc2c(CC(=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C12H10O4/c1-7-2-3-9-8(5-11(13)14)6-12(15)16-10(9)4-7/h2-4,6H,5H2,1H3,(H,13,14)/p-1
InChIKeyVDQLZKYCWITDPF-UHFFFAOYSA-M
XLogP0.39
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 25272422
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
N-(2-methyl-5-methylsulfonylphenyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 171909711
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
4-[(2-acetylphenoxy)methyl]-7-methylchromen-2-one
CID 7859252
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
2-(7-methyl-2-oxochromen-4-yl)-N-(2-phenylethyl)acetamide
CID 41180238

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2-oxochromen-4-yl)acetate?
The IUPAC name of 2-(7-methyl-2-oxochromen-4-yl)acetate (CID 4257034) is 2-(7-methyl-2-oxochromen-4-yl)acetate.
What is the SMILES notation for 2-(7-methyl-2-oxochromen-4-yl)acetate?
The canonical SMILES for 2-(7-methyl-2-oxochromen-4-yl)acetate is Cc1ccc2c(CC(=O)[O-])cc(=O)oc2c1.
What is the InChIKey of 2-(7-methyl-2-oxochromen-4-yl)acetate?
The InChIKey is VDQLZKYCWITDPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O4/c1-7-2-3-9-8(5-11(13)14)6-12(15)16-10(9)4-7/h2-4,6H,5H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-(7-methyl-2-oxochromen-4-yl)acetate?
2-(7-methyl-2-oxochromen-4-yl)acetate has a molecular weight of 217.20 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2-oxochromen-4-yl)acetate is sourced from PubChem (CID 4257034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).