6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline

C8H11ClN2 — CID 133061396

IUPAC6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline
SMILESClC1=CC2CCNNC2C=C1
InChIInChI=1S/C8H11ClN2/c9-7-1-2-8-6(5-7)3-4-10-11-8/h1-2,5-6,8,10-11H,3-4H2
InChIKeyVVDGCQZKKKWDKY-UHFFFAOYSA-N
MW170.64 g/mol
LogP1.16
Rot. Bonds

About 6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline

6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline (PubChem CID 133061396) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline.

Molecular Properties

Compound Name6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline
PubChem CID133061396
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline
SMILESClC1=CC2CCNNC2C=C1
InChIInChI=1S/C8H11ClN2/c9-7-1-2-8-6(5-7)3-4-10-11-8/h1-2,5-6,8,10-11H,3-4H2
InChIKeyVVDGCQZKKKWDKY-UHFFFAOYSA-N
XLogP1.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Hexahydrocinnoline
CID 21927857
6-Fluoro-1,2,3,4,4a,8a-hexahydrocinnoline
CID 133062245
1,2,3,4,4a,8a-Hexahydrocinnoline
CID 18771128
1,2,3,4,4a,5-Hexahydrophthalazine
CID 22751167
1,2,3,4,8,8a-Hexahydrocinnoline
CID 91269190
1,2,3,4,4a,5,8,8a-Octahydrocinnoline
CID 173071597
1,2,3,4,4a,5,6,8a-Octahydrocinnoline
CID 173072182
6-Iodo-1,2,3,4,4a,8a-hexahydrocinnoline
CID 133058222
6-Methyl-1,2,3,4,4a,8a-hexahydrocinnoline
CID 133060086
6-Bromo-1,2,3,4,4a,8a-hexahydrocinnoline
CID 133062542

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline?
The IUPAC name of 6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline (CID 133061396) is 6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline.
What is the SMILES notation for 6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline?
The canonical SMILES for 6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline is ClC1=CC2CCNNC2C=C1.
What is the InChIKey of 6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline?
The InChIKey is VVDGCQZKKKWDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2/c9-7-1-2-8-6(5-7)3-4-10-11-8/h1-2,5-6,8,10-11H,3-4H2.
What are the key properties of 6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline?
6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline has a molecular weight of 170.64 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,2,3,4,4a,8a-hexahydrocinnoline is sourced from PubChem (CID 133061396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).