2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine

C18H17ClN2 — CID 146174732

IUPAC2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine
SMILESClc1nccccccc(C2=CC3=C(C=CCC3)CC2)n1
InChIInChI=1S/C18H17ClN2/c19-18-20-12-6-2-1-3-9-17(21-18)16-11-10-14-7-4-5-8-15(14)13-16/h1-4,6-7,9,12-13H,5,8,10-11H2/b2-1+,3-1-,6-2+,9-3-,12-6-,17-9-,20-12-,20-18-,21-17-,21-18+
InChIKeyAXJOZBSUFAHCNM-FLCPWIAVSA-N
MW296.80 g/mol
LogP5.08
Rot. Bonds1

About 2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine

2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine (PubChem CID 146174732) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine.

Molecular Properties

Compound Name2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine
PubChem CID146174732
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine
SMILESClc1nccccccc(C2=CC3=C(C=CCC3)CC2)n1
InChIInChI=1S/C18H17ClN2/c19-18-20-12-6-2-1-3-9-17(21-18)16-11-10-14-7-4-5-8-15(14)13-16/h1-4,6-7,9,12-13H,5,8,10-11H2/b2-1+,3-1-,6-2+,9-3-,12-6-,17-9-,20-12-,20-18-,21-17-,21-18+
InChIKeyAXJOZBSUFAHCNM-FLCPWIAVSA-N
XLogP5.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.80
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine?
The IUPAC name of 2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine (CID 146174732) is 2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine.
What is the SMILES notation for 2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine?
The canonical SMILES for 2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine is Clc1nccccccc(C2=CC3=C(C=CCC3)CC2)n1.
What is the InChIKey of 2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine?
The InChIKey is AXJOZBSUFAHCNM-FLCPWIAVSA-N. The full InChI is InChI=1S/C18H17ClN2/c19-18-20-12-6-2-1-3-9-17(21-18)16-11-10-14-7-4-5-8-15(14)13-16/h1-4,6-7,9,12-13H,5,8,10-11H2/b2-1+,3-1-,6-2+,9-3-,12-6-,17-9-,20-12-,20-18-,21-17-,21-18+.
What are the key properties of 2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine?
2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine has a molecular weight of 296.80 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,3-diazecine is sourced from PubChem (CID 146174732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).