(6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene

C9H10 — CID 163857189

IUPAC(6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene
SMILESCC1=CC=C(C)[C@@H]2C=C12
InChIInChI=1S/C9H10/c1-6-3-4-7(2)9-5-8(6)9/h3-5,8H,1-2H3/t8-/m0/s1
InChIKeyOZHPMYCZBIAVFF-QMMMGPOBSA-N
MW118.18 g/mol
LogP2.45
Rot. Bonds

About (6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene

(6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene (PubChem CID 163857189) has the molecular formula C9H10 and a molecular weight of 118.18 g/mol. Its IUPAC name is (6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene.

Molecular Properties

Compound Name(6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene
PubChem CID163857189
Molecular FormulaC9H10
Molecular Weight118.18 g/mol
Exact Mass118.08
IUPAC Name(6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene
SMILESCC1=CC=C(C)[C@@H]2C=C12
InChIInChI=1S/C9H10/c1-6-3-4-7(2)9-5-8(6)9/h3-5,8H,1-2H3/t8-/m0/s1
InChIKeyOZHPMYCZBIAVFF-QMMMGPOBSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,5-dimethyl-4aH-benzo[7]annulene
CID 91554041
1,4,5,8-tetramethyl-4a,8a-dihydronaphthalene
CID 123483925
6-amino-2,5-dimethylcyclohexa-2,4-dien-1-one
CID 22465822
6-hydroxy-2,5-dimethylcyclohexa-2,4-diene-1-thione
CID 18407699
5,6-diethyl-2,3-dimethylcyclohexa-1,3-diene
CID 142845653
2,4-dimethyl-3aH-indole
CID 139306317
(6-azanidylidene-2,5-dimethylcyclohexa-2,4-dien-1-ylidene)azanide;uranium(2+)
CID 23395156
(5S)-1-fluoro-4,5-dimethylcyclopenta-1,3-diene
CID 163495167
2,5-dimethylcyclopenta-2,4-diene-1-carboxamide
CID 101214763
(1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid
CID 118358557
(3S,5S)-1,3,4,4,5-pentamethylcyclopentene
CID 174108193
4,5-dimethylcyclohexa-1,3-diene-1-sulfonate
CID 163563017

Frequently Asked Questions

What is the IUPAC name of (6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene?
The IUPAC name of (6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene (CID 163857189) is (6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene.
What is the SMILES notation for (6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene?
The canonical SMILES for (6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene is CC1=CC=C(C)[C@@H]2C=C12.
What is the InChIKey of (6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene?
The InChIKey is OZHPMYCZBIAVFF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10/c1-6-3-4-7(2)9-5-8(6)9/h3-5,8H,1-2H3/t8-/m0/s1.
What are the key properties of (6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene?
(6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene has a molecular weight of 118.18 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,5-dimethylbicyclo[4.1.0]hepta-1(7),2,4-triene is sourced from PubChem (CID 163857189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).