1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane

C10H13Cl — CID 143413766

IUPAC1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane
SMILESCC.CC1=CC(Cl)=C=CC=C1
InChIInChI=1S/C8H7Cl.C2H6/c1-7-4-2-3-5-8(9)6-7;1-2/h2-4,6H,1H3;1-2H3
InChIKeyRLXUSOQOUGTPBO-UHFFFAOYSA-N
MW168.67 g/mol
LogP3.81
Rot. Bonds

About 1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane

1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane (PubChem CID 143413766) has the molecular formula C10H13Cl and a molecular weight of 168.67 g/mol. Its IUPAC name is 1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane.

Molecular Properties

Compound Name1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane
PubChem CID143413766
Molecular FormulaC10H13Cl
Molecular Weight168.67 g/mol
Exact Mass168.07
IUPAC Name1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane
SMILESCC.CC1=CC(Cl)=C=CC=C1
InChIInChI=1S/C8H7Cl.C2H6/c1-7-4-2-3-5-8(9)6-7;1-2/h2-4,6H,1H3;1-2H3
InChIKeyRLXUSOQOUGTPBO-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methoxycyclohepta-1,2,4,6-tetraene
CID 89001896
(1Z,3Z,5Z,7Z)-1,3-dimethylcycloocta-1,3,5,7-tetraene
CID 139752949
ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene
CID 142426250
2,4-dichloro-7-methyl-1-azacyclohepta-2,4,5,7-tetraene
CID 155237699
1-methylcycloocta-1,2,4,5,7-pentaene
CID 123730588
ethane;(2Z)-2-ethylidene-4-methyl-1H-pyridine;tungsten
CID 176944312
6-(difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene
CID 123889731
3-[(4-chlorocyclohepta-2,4,6-trien-1-yl)oxymethyl]-7-methylcyclohepta-1,3,5,6-tetraen-1-amine
CID 123531845
1,7-difluoro-5-methylcyclohepta-1,2,4,6-tetraene;ethane
CID 143243092
1-(1-cyclopenta-1,2,4-trien-1-ylethenyl)cyclopenta-1,2,4-triene
CID 177409743
cyclopenta-1,2,4-trien-1-yl(dideuterio)phosphane
CID 177468839
cyclohepta-1,4,6-trien-1-yl-[cyclopenta-1,2,4-trien-1-yl(dimethyl)silyl]oxy-dimethylsilane
CID 177421439

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane?
The IUPAC name of 1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane (CID 143413766) is 1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane.
What is the SMILES notation for 1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane?
The canonical SMILES for 1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane is CC.CC1=CC(Cl)=C=CC=C1.
What is the InChIKey of 1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane?
The InChIKey is RLXUSOQOUGTPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl.C2H6/c1-7-4-2-3-5-8(9)6-7;1-2/h2-4,6H,1H3;1-2H3.
What are the key properties of 1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane?
1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane has a molecular weight of 168.67 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methylcyclohepta-1,2,4,6-tetraene;ethane is sourced from PubChem (CID 143413766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).