2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid

C16H15BrN4O5 — CID 166151719

IUPAC2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid
SMILESCc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(Br)cc2n1CC(=O)O
InChIInChI=1S/C16H15BrN4O5/c1-7-18-14-9(4-8(17)5-11(14)21(7)6-13(23)24)15(25)19-10-2-3-12(22)20-16(10)26/h4-5,10H,2-3,6H2,1H3,(H,19,25)(H,23,24)(H,20,22,26)
InChIKeyVAPYYJPSHMXCMA-UHFFFAOYSA-N
MW423.22 g/mol
LogP0.73
Rot. Bonds4

About 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid

2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid (PubChem CID 166151719) has the molecular formula C16H15BrN4O5 and a molecular weight of 423.22 g/mol. Its IUPAC name is 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid
PubChem CID166151719
Molecular FormulaC16H15BrN4O5
Molecular Weight423.22 g/mol
Exact Mass422.02
IUPAC Name2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid
SMILESCc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(Br)cc2n1CC(=O)O
InChIInChI=1S/C16H15BrN4O5/c1-7-18-14-9(4-8(17)5-11(14)21(7)6-13(23)24)15(25)19-10-2-3-12(22)20-16(10)26/h4-5,10H,2-3,6H2,1H3,(H,19,25)(H,23,24)(H,20,22,26)
InChIKeyVAPYYJPSHMXCMA-UHFFFAOYSA-N
XLogP0.73
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.22
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid (CID 166151719) is 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid is Cc1nc2c(C(=O)NC3CCC(=O)NC3=O)cc(Br)cc2n1CC(=O)O.
What is the InChIKey of 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid?
The InChIKey is VAPYYJPSHMXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O5/c1-7-18-14-9(4-8(17)5-11(14)21(7)6-13(23)24)15(25)19-10-2-3-12(22)20-16(10)26/h4-5,10H,2-3,6H2,1H3,(H,19,25)(H,23,24)(H,20,22,26).
What are the key properties of 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid?
2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid has a molecular weight of 423.22 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 166151719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).