13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane

C17H20ClN — CID 142002514

IUPAC13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
SMILESCC.Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2
InChIInChI=1S/C15H14ClN.C2H6/c1-10-6-13-3-2-11-7-14(16)5-4-12(11)8-15(13)17-9-10;1-2/h4-7,9H,2-3,8H2,1H3;1-2H3
InChIKeyNCEYQNLQONGJFR-UHFFFAOYSA-N
MW273.81 g/mol
LogP4.76
Rot. Bonds

About 13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane

13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane (PubChem CID 142002514) has the molecular formula C17H20ClN and a molecular weight of 273.81 g/mol. Its IUPAC name is 13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane.

Molecular Properties

Compound Name13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
PubChem CID142002514
Molecular FormulaC17H20ClN
Molecular Weight273.81 g/mol
Exact Mass273.13
IUPAC Name13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
SMILESCC.Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2
InChIInChI=1S/C15H14ClN.C2H6/c1-10-6-13-3-2-11-7-14(16)5-4-12(11)8-15(13)17-9-10;1-2/h4-7,9H,2-3,8H2,1H3;1-2H3
InChIKeyNCEYQNLQONGJFR-UHFFFAOYSA-N
XLogP4.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-bromo-14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene
CID 142002146
6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 20685236
ethane;3-methyl-5,6,7,8-tetrahydroquinoline
CID 143839109
molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 161224076
azane;3-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene
CID 66993056
3-methyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-7-ol
CID 90345823
3,7-dimethyl-6,8-dihydro-5H-1,7-naphthyridine
CID 59437026
7-chloro-3-methylquinoline
CID 23510375
13-chloro-6-methyl-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 19933876
6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane
CID 142278146
(E)-N-methoxy-3-methyl-6,8,9,10-tetrahydro-5H-cycloocta[b]pyridin-7-imine
CID 90345822
6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-amine
CID 23575509

Frequently Asked Questions

What is the IUPAC name of 13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
The IUPAC name of 13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane (CID 142002514) is 13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane.
What is the SMILES notation for 13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
The canonical SMILES for 13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane is CC.Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2.
What is the InChIKey of 13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
The InChIKey is NCEYQNLQONGJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN.C2H6/c1-10-6-13-3-2-11-7-14(16)5-4-12(11)8-15(13)17-9-10;1-2/h4-7,9H,2-3,8H2,1H3;1-2H3.
What are the key properties of 13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane?
13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane has a molecular weight of 273.81 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane is sourced from PubChem (CID 142002514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).