methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate

C12H10ClNO4 — CID 135059208

IUPACmethyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate
SMILESCOC(=O)/C=C1\c2cc(Cl)ccc2C(=O)N1OC
InChIInChI=1S/C12H10ClNO4/c1-17-11(15)6-10-9-5-7(13)3-4-8(9)12(16)14(10)18-2/h3-6H,1-2H3/b10-6+
InChIKeyBCHKHXRXFJEGCL-UXBLZVDNSA-N
MW267.67 g/mol
LogP1.87
Rot. Bonds2

About methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate

methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate (PubChem CID 135059208) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate
PubChem CID135059208
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Namemethyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate
SMILESCOC(=O)/C=C1\c2cc(Cl)ccc2C(=O)N1OC
InChIInChI=1S/C12H10ClNO4/c1-17-11(15)6-10-9-5-7(13)3-4-8(9)12(16)14(10)18-2/h3-6H,1-2H3/b10-6+
InChIKeyBCHKHXRXFJEGCL-UXBLZVDNSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one
CID 132576952
tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate
CID 177470957
methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate
CID 84817968
(5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate
CID 139619241
tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate
CID 58777962
N-tert-butyl-2-(5-chloro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201500
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 113201465
N-[2-(5-chloro-1,3-dioxoisoindol-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113082264
methyl (Z)-3-(2,4-dichloroanilino)prop-2-enoate
CID 134105159
N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]acetamide
CID 19169546
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 113201438
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate (CID 135059208) is methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate is COC(=O)/C=C1\c2cc(Cl)ccc2C(=O)N1OC.
What is the InChIKey of methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate?
The InChIKey is BCHKHXRXFJEGCL-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-17-11(15)6-10-9-5-7(13)3-4-8(9)12(16)14(10)18-2/h3-6H,1-2H3/b10-6+.
What are the key properties of methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate?
methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate has a molecular weight of 267.67 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(6-chloro-2-methoxy-3-oxoisoindol-1-ylidene)acetate is sourced from PubChem (CID 135059208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).