2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate

C13H11ClN2O4 — CID 10565770

IUPAC2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
SMILESCC(=O)/C(=C\c1cccc2nonc12)C(=O)OCCCl
InChIInChI=1S/C13H11ClN2O4/c1-8(17)10(13(18)19-6-5-14)7-9-3-2-4-11-12(9)16-20-15-11/h2-4,7H,5-6H2,1H3/b10-7+
InChIKeyPNSJIVFEUJAJBZ-JXMROGBWSA-N
MW294.69 g/mol
LogP1.98
Rot. Bonds5

About 2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate

2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate (PubChem CID 10565770) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate.

Molecular Properties

Compound Name2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
PubChem CID10565770
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
SMILESCC(=O)/C(=C\c1cccc2nonc12)C(=O)OCCCl
InChIInChI=1S/C13H11ClN2O4/c1-8(17)10(13(18)19-6-5-14)7-9-3-2-4-11-12(9)16-20-15-11/h2-4,7H,5-6H2,1H3/b10-7+
InChIKeyPNSJIVFEUJAJBZ-JXMROGBWSA-N
XLogP1.98
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-5-fluoro-4,4-bis(fluoromethyl)-3-oxopentanoate
CID 70471013
Ethyl 3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate
CID 123556959
ethyl (E)-3-(4-fluoro-2,1,3-benzoxadiazol-6-yl)prop-2-enoate
CID 129257384
propan-2-yl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 134990580
(cis/trans)-2-(4-Benzofurazanylmethylene)-3-oxo-butanoicAcid(Methyl-d3)Ester
CID 11608462
methyl (2Z)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 18605187
(2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid
CID 19769667
2-Acetyl-3-benzofurazan-4-yl-acrylic acid methyl ester
CID 53433213
3-(2,1,3-Benzoxadiazol-4-yl)-2-nitro-propenoic acid methylester
CID 53840484
Propan-2-yl 2-(2,1,3-benzothiadiazol-4-ylmethylidene)-3-oxopentanoate
CID 53981889
2-(2,1,3-Benzoxadiazol-4-ylmethylidene)-3-oxobutanoic acid
CID 54034814
2-[(2,1,3-Benzoxadiazol-4-yl)methylene]-3-oxobutanoic acid, 1-methylethyl ester
CID 57086861

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The IUPAC name of 2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate (CID 10565770) is 2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate.
What is the SMILES notation for 2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The canonical SMILES for 2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate is CC(=O)/C(=C\c1cccc2nonc12)C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
The InChIKey is PNSJIVFEUJAJBZ-JXMROGBWSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-8(17)10(13(18)19-6-5-14)7-9-3-2-4-11-12(9)16-20-15-11/h2-4,7H,5-6H2,1H3/b10-7+.
What are the key properties of 2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate?
2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate has a molecular weight of 294.69 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (2E)-2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate is sourced from PubChem (CID 10565770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).