2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile

C12H12Cl2N2O — CID 94444869

IUPAC2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile
SMILESCN(CC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C12H12Cl2N2O/c1-16(3-2-15)12-9-4-7(13)5-10(14)8(9)6-11(12)17/h4-5,11-12,17H,3,6H2,1H3/t11-,12+/m0/s1
InChIKeyDLVJBLCKFWEMJN-NWDGAFQWSA-N
MW271.15 g/mol
LogP2.41
Rot. Bonds2

About 2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile

2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile (PubChem CID 94444869) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile
PubChem CID94444869
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile
SMILESCN(CC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C12H12Cl2N2O/c1-16(3-2-15)12-9-4-7(13)5-10(14)8(9)6-11(12)17/h4-5,11-12,17H,3,6H2,1H3/t11-,12+/m0/s1
InChIKeyDLVJBLCKFWEMJN-NWDGAFQWSA-N
XLogP2.41
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile?
The IUPAC name of 2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile (CID 94444869) is 2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile is CN(CC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O.
What is the InChIKey of 2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile?
The InChIKey is DLVJBLCKFWEMJN-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-16(3-2-15)12-9-4-7(13)5-10(14)8(9)6-11(12)17/h4-5,11-12,17H,3,6H2,1H3/t11-,12+/m0/s1.
What are the key properties of 2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile?
2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile has a molecular weight of 271.15 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile is sourced from PubChem (CID 94444869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).