(7-chloro-2-oxochromen-3-yl) acetate

C11H7ClO4 — CID 118378743

IUPAC(7-chloro-2-oxochromen-3-yl) acetate
SMILESCC(=O)Oc1cc2ccc(Cl)cc2oc1=O
InChIInChI=1S/C11H7ClO4/c1-6(13)15-10-4-7-2-3-8(12)5-9(7)16-11(10)14/h2-5H,1H3
InChIKeyYDFWYIISNURAKC-UHFFFAOYSA-N
MW238.63 g/mol
LogP2.37
Rot. Bonds1

About (7-chloro-2-oxochromen-3-yl) acetate

(7-chloro-2-oxochromen-3-yl) acetate (PubChem CID 118378743) has the molecular formula C11H7ClO4 and a molecular weight of 238.63 g/mol. Its IUPAC name is (7-chloro-2-oxochromen-3-yl) acetate.

Molecular Properties

Compound Name(7-chloro-2-oxochromen-3-yl) acetate
PubChem CID118378743
Molecular FormulaC11H7ClO4
Molecular Weight238.63 g/mol
Exact Mass238.00
IUPAC Name(7-chloro-2-oxochromen-3-yl) acetate
SMILESCC(=O)Oc1cc2ccc(Cl)cc2oc1=O
InChIInChI=1S/C11H7ClO4/c1-6(13)15-10-4-7-2-3-8(12)5-9(7)16-11(10)14/h2-5H,1H3
InChIKeyYDFWYIISNURAKC-UHFFFAOYSA-N
XLogP2.37
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 52.37
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

(7-amino-2-oxochromen-3-yl) acetate
CID 141051304
carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
[7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate
CID 175352298
7-benzoyl-3-methoxychromen-2-one
CID 174796943
[5-chloro-2-(2-chloroacetyl)phenyl] acetate
CID 87995855
[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
CID 150284417
2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetamide
CID 144811542
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
(6-methyl-2-oxopyran-3-yl) acetate
CID 123886346
2-(6-chloro-1-benzofuran-2-yl)acetic acid
CID 82612573

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2-oxochromen-3-yl) acetate?
The IUPAC name of (7-chloro-2-oxochromen-3-yl) acetate (CID 118378743) is (7-chloro-2-oxochromen-3-yl) acetate.
What is the SMILES notation for (7-chloro-2-oxochromen-3-yl) acetate?
The canonical SMILES for (7-chloro-2-oxochromen-3-yl) acetate is CC(=O)Oc1cc2ccc(Cl)cc2oc1=O.
What is the InChIKey of (7-chloro-2-oxochromen-3-yl) acetate?
The InChIKey is YDFWYIISNURAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO4/c1-6(13)15-10-4-7-2-3-8(12)5-9(7)16-11(10)14/h2-5H,1H3.
What are the key properties of (7-chloro-2-oxochromen-3-yl) acetate?
(7-chloro-2-oxochromen-3-yl) acetate has a molecular weight of 238.63 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2-oxochromen-3-yl) acetate is sourced from PubChem (CID 118378743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).