(E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid

C12H7Cl2NO4 — CID 106988554

IUPAC(E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C12H7Cl2NO4/c13-6-3-4-7(14)10-9(6)11(18)12(19)15(10)5-1-2-8(16)17/h1-4H,5H2,(H,16,17)/b2-1+
InChIKeyTYQZENHQFGOULX-OWOJBTEDSA-N
MW300.10 g/mol
LogP2.16
Rot. Bonds3

About (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid

(E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid (PubChem CID 106988554) has the molecular formula C12H7Cl2NO4 and a molecular weight of 300.10 g/mol. Its IUPAC name is (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid
PubChem CID106988554
Molecular FormulaC12H7Cl2NO4
Molecular Weight300.10 g/mol
Exact Mass298.98
IUPAC Name(E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C12H7Cl2NO4/c13-6-3-4-7(14)10-9(6)11(18)12(19)15(10)5-1-2-8(16)17/h1-4H,5H2,(H,16,17)/b2-1+
InChIKeyTYQZENHQFGOULX-OWOJBTEDSA-N
XLogP2.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.10
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate
CID 106988580
4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione
CID 106988651
2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
CID 106988578
4,7-dichloro-1-(5-hydroxypentyl)indole-2,3-dione
CID 106988649
4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid
CID 76940515
1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione
CID 106988596
4,7-dichloro-1-hexylindole-2,3-dione
CID 106988640
4,7-dichloro-1-(cyclopropylmethyl)indole-2,3-dione
CID 106988637
propan-2-yl 2-(4,7-dichloro-2,3-dioxoindol-1-yl)acetate
CID 106988552
3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
CID 79629370
4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione
CID 106988843
2-(4,7-dichloro-2,3-dioxoindol-1-yl)-N-(2-methylpropyl)acetamide
CID 106988780

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid (CID 106988554) is (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid is O=C(O)/C=C/CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid?
The InChIKey is TYQZENHQFGOULX-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H7Cl2NO4/c13-6-3-4-7(14)10-9(6)11(18)12(19)15(10)5-1-2-8(16)17/h1-4H,5H2,(H,16,17)/b2-1+.
What are the key properties of (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid?
(E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid has a molecular weight of 300.10 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid is sourced from PubChem (CID 106988554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).