N-[(3E)-7-chloro-1H,2H,3H,4H-cyclopenta[b]indol-3-ylidene]hydroxylamine

• ChemBase ID: 124704
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c12c(c3c([nH]1)ccc(c3)Cl)CC/C/2=N\O
• Canonical SMILES: O/N=C/1\CCc2c1[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O/c12-6-1-3-9-8(5-6)7-2-4-10(14-15)11(7)13-9/h1,3,5,13,15H,2,4H2/b14-10+
• InChIKey: SEQUKMZNYSQIRO-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3E)-7-chloro-1H,2H,3H,4H-cyclopenta[b]indol-3-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(3E)-7-chloro-1H,2H,4H-cyclopenta[b]indol-3-ylidene]hydroxylamine
• Synonyms: (E)-7-chloro-1,2-dihydrocyclopenta[b]indol-3(4H)-one oxime

Database IDs

• PubChem SID: 162219057
• PubChem CID: 51052058

CALCULATED PROPERTIES

• Acid pKa: 11.786942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4687805
• LogD (pH = 7.4): 2.468825
• Log P: 2.4688437
• Molar Refractivity: 59.3162 cm^3
• Polarizability: 23.518053 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true