2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid

C12H7Cl2NO4 — CID 106988578

IUPAC2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21)C(=O)O
InChIInChI=1S/C12H7Cl2NO4/c1-5(12(18)19)4-15-9-7(14)3-2-6(13)8(9)10(16)11(15)17/h2-3H,1,4H2,(H,18,19)
InChIKeyHYEGZJJBZWJNDC-UHFFFAOYSA-N
MW300.10 g/mol
LogP2.16
Rot. Bonds3

About 2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid

2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid (PubChem CID 106988578) has the molecular formula C12H7Cl2NO4 and a molecular weight of 300.10 g/mol. Its IUPAC name is 2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
PubChem CID106988578
Molecular FormulaC12H7Cl2NO4
Molecular Weight300.10 g/mol
Exact Mass298.98
IUPAC Name2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21)C(=O)O
InChIInChI=1S/C12H7Cl2NO4/c1-5(12(18)19)4-15-9-7(14)3-2-6(13)8(9)10(16)11(15)17/h2-3H,1,4H2,(H,18,19)
InChIKeyHYEGZJJBZWJNDC-UHFFFAOYSA-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

4,7-dichloro-1-(2-chloroprop-2-enyl)indole-2,3-dione
CID 106988691
4,7-dichloro-1-(5-hydroxypentyl)indole-2,3-dione
CID 106988649
4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
CID 106989741
propan-2-yl 2-(4,7-dichloro-2,3-dioxoindol-1-yl)acetate
CID 106988552
1-(4-bromobutyl)-4,7-dichloroindole-2,3-dione
CID 106988596
(E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoic acid
CID 106988554
4,7-dichloro-1-[2-[(cyclopropylamino)methyl]prop-2-enyl]indole-2,3-dione
CID 106989742
4,7-dichloro-1-hexylindole-2,3-dione
CID 106988640
2-(4,7-dichloro-2,3-dioxoindol-1-yl)-N-(2-methylpropyl)acetamide
CID 106988780
4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione
CID 106988651
4,7-dichloro-1-(cyclopropylmethyl)indole-2,3-dione
CID 106988637
2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
CID 79348912

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid (CID 106988578) is 2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid is C=C(CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21)C(=O)O.
What is the InChIKey of 2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid?
The InChIKey is HYEGZJJBZWJNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO4/c1-5(12(18)19)4-15-9-7(14)3-2-6(13)8(9)10(16)11(15)17/h2-3H,1,4H2,(H,18,19).
What are the key properties of 2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid?
2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-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 2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 106988578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).