(1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate

C13H12ClN2O- — CID 143754997

IUPAC(1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate
SMILESNc1cccc2c([O-])cc3c(c12)[C@H](CCl)CN3
InChIInChI=1S/C13H13ClN2O/c14-5-7-6-16-10-4-11(17)8-2-1-3-9(15)13(8)12(7)10/h1-4,7,16-17H,5-6,15H2/p-1/t7-/m1/s1
InChIKeyZDGMRJLZNCXGLH-SSDOTTSWSA-M
MW247.70 g/mol
LogP2.24
Rot. Bonds1

About (1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate

(1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate (PubChem CID 143754997) has the molecular formula C13H12ClN2O- and a molecular weight of 247.70 g/mol. Its IUPAC name is (1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate.

Molecular Properties

Compound Name(1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate
PubChem CID143754997
Molecular FormulaC13H12ClN2O-
Molecular Weight247.70 g/mol
Exact Mass247.06
IUPAC Name(1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate
SMILESNc1cccc2c([O-])cc3c(c12)[C@H](CCl)CN3
InChIInChI=1S/C13H13ClN2O/c14-5-7-6-16-10-4-11(17)8-2-1-3-9(15)13(8)12(7)10/h1-4,7,16-17H,5-6,15H2/p-1/t7-/m1/s1
InChIKeyZDGMRJLZNCXGLH-SSDOTTSWSA-M
XLogP2.24
TPSA61.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate?
The IUPAC name of (1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate (CID 143754997) is (1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate.
What is the SMILES notation for (1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate?
The canonical SMILES for (1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate is Nc1cccc2c([O-])cc3c(c12)[C@H](CCl)CN3.
What is the InChIKey of (1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate?
The InChIKey is ZDGMRJLZNCXGLH-SSDOTTSWSA-M. The full InChI is InChI=1S/C13H13ClN2O/c14-5-7-6-16-10-4-11(17)8-2-1-3-9(15)13(8)12(7)10/h1-4,7,16-17H,5-6,15H2/p-1/t7-/m1/s1.
What are the key properties of (1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate?
(1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate has a molecular weight of 247.70 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate is sourced from PubChem (CID 143754997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).