(4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C9H14ClNO — CID 13178864

IUPAC(4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1N[C@@H]2CCCC[C@@H]2CC1Cl
InChIInChI=1S/C9H14ClNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h6-8H,1-5H2,(H,11,12)/t6-,7?,8-/m1/s1
InChIKeyLWHALVREUDNLSQ-OECOWPMFSA-N
MW187.67 g/mol
LogP1.67
Rot. Bonds

About (4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

(4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 13178864) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is (4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID13178864
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name(4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1N[C@@H]2CCCC[C@@H]2CC1Cl
InChIInChI=1S/C9H14ClNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h6-8H,1-5H2,(H,11,12)/t6-,7?,8-/m1/s1
InChIKeyLWHALVREUDNLSQ-OECOWPMFSA-N
XLogP1.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

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Related Compounds

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CID 11646502
3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 85436082
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2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one
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5-(bromomethyl)-3-chloropyrrolidin-2-one
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(5S)-5-cyclopentylpyrrolidin-2-one
CID 15156533
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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of (4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 13178864) is (4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for (4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for (4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1N[C@@H]2CCCC[C@@H]2CC1Cl.
What is the InChIKey of (4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is LWHALVREUDNLSQ-OECOWPMFSA-N. The full InChI is InChI=1S/C9H14ClNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h6-8H,1-5H2,(H,11,12)/t6-,7?,8-/m1/s1.
What are the key properties of (4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
(4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 187.67 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-chloro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 13178864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).