(4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C9H16ClN — CID 7107062

IUPAC(4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCl[C@@H]1CCN[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C9H16ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7-9,11H,1-6H2/t7-,8+,9+/m0/s1
InChIKeyZWRZSBDOSLQQRX-DJLDLDEBSA-N
MW173.69 g/mol
LogP2.15
Rot. Bonds

About (4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

(4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 7107062) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is (4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name(4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID7107062
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name(4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCl[C@@H]1CCN[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C9H16ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7-9,11H,1-6H2/t7-,8+,9+/m0/s1
InChIKeyZWRZSBDOSLQQRX-DJLDLDEBSA-N
XLogP2.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of (4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 7107062) is (4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for (4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for (4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is Cl[C@@H]1CCN[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is ZWRZSBDOSLQQRX-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H16ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7-9,11H,1-6H2/t7-,8+,9+/m0/s1.
What are the key properties of (4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
(4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 173.69 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 7107062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).