(9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine

C10H13Cl2N — CID 167174171

IUPAC(9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
SMILESClC1=N[C@H]2C(C=C1)CCCC[C@H]2Cl
InChIInChI=1S/C10H13Cl2N/c11-8-4-2-1-3-7-5-6-9(12)13-10(7)8/h5-8,10H,1-4H2/t7?,8-,10+/m1/s1
InChIKeyJJAVAKWWBRBKLS-VWHDNNRLSA-N
MW218.13 g/mol
LogP3.36
Rot. Bonds

About (9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine

(9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine (PubChem CID 167174171) has the molecular formula C10H13Cl2N and a molecular weight of 218.13 g/mol. Its IUPAC name is (9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine.

Molecular Properties

Compound Name(9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
PubChem CID167174171
Molecular FormulaC10H13Cl2N
Molecular Weight218.13 g/mol
Exact Mass217.04
IUPAC Name(9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
SMILESClC1=N[C@H]2C(C=C1)CCCC[C@H]2Cl
InChIInChI=1S/C10H13Cl2N/c11-8-4-2-1-3-7-5-6-9(12)13-10(7)8/h5-8,10H,1-4H2/t7?,8-,10+/m1/s1
InChIKeyJJAVAKWWBRBKLS-VWHDNNRLSA-N
XLogP3.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 53.36
H-Bond Donors ≤ 50
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 (9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
The IUPAC name of (9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine (CID 167174171) is (9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine.
What is the SMILES notation for (9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
The canonical SMILES for (9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine is ClC1=N[C@H]2C(C=C1)CCCC[C@H]2Cl.
What is the InChIKey of (9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
The InChIKey is JJAVAKWWBRBKLS-VWHDNNRLSA-N. The full InChI is InChI=1S/C10H13Cl2N/c11-8-4-2-1-3-7-5-6-9(12)13-10(7)8/h5-8,10H,1-4H2/t7?,8-,10+/m1/s1.
What are the key properties of (9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
(9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine has a molecular weight of 218.13 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,9aS)-2,9-dichloro-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine is sourced from PubChem (CID 167174171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).