2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile

C12H9ClN4O2 — CID 79336274

IUPAC2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1cc2c(cc1Cl)C(O)C(=O)N2
InChIInChI=1S/C12H9ClN4O2/c13-8-5-7-9(16-12(19)11(7)18)6-10(8)17(3-1-14)4-2-15/h5-6,11,18H,3-4H2,(H,16,19)
InChIKeyMDBJTHALLDIHJQ-UHFFFAOYSA-N
MW276.68 g/mol
LogP1.18
Rot. Bonds3

About 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile

2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile (PubChem CID 79336274) has the molecular formula C12H9ClN4O2 and a molecular weight of 276.68 g/mol. Its IUPAC name is 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile
PubChem CID79336274
Molecular FormulaC12H9ClN4O2
Molecular Weight276.68 g/mol
Exact Mass276.04
IUPAC Name2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1cc2c(cc1Cl)C(O)C(=O)N2
InChIInChI=1S/C12H9ClN4O2/c13-8-5-7-9(16-12(19)11(7)18)6-10(8)17(3-1-14)4-2-15/h5-6,11,18H,3-4H2,(H,16,19)
InChIKeyMDBJTHALLDIHJQ-UHFFFAOYSA-N
XLogP1.18
TPSA100.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile (CID 79336274) is 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1cc2c(cc1Cl)C(O)C(=O)N2.
What is the InChIKey of 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is MDBJTHALLDIHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2/c13-8-5-7-9(16-12(19)11(7)18)6-10(8)17(3-1-14)4-2-15/h5-6,11,18H,3-4H2,(H,16,19).
What are the key properties of 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile?
2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 276.68 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 79336274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).