1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene

C106H156Cl3FN4 — CID 158304553

IUPAC1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
SMILESCC12CC3CC(CC(C3)C1)C2.CC1C2CC3CC(C2)CC1C3.CC1CCC(C)CC1.CC1CCCCC1.CC1CCCCC1C.CC1CCCCCC1.Cc1ccc(C)nc1.Cc1ccc(Cl)c(Cl)c1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/2C11H18.3C8H16.C7H6Cl2.C7H7Cl.C7H7F.C7H9N.C7H14.C7H8.3C6H7N/c1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-7-10-3-8-2-9(5-10)6-11(7)4-8;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;1-8-6-4-2-3-5-7-8;1-5-2-3-6(8)7(9)4-5;2*1-6-2-4-7(8)5-3-6;1-6-3-4-7(2)8-5-6;2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6/h8-10H,2-7H2,1H3;7-11H,2-6H2,1H3;2*7-8H,3-6H2,1-2H3;8H,2-7H2,1H3;2-4H,1H3;2*2-5H,1H3;3-5H,1-2H3;7H,2-6H2,1H3;2-6H,1H3;3*2-5H,1H3
InChIKeyGMXNGQSYUWBYQG-UHFFFAOYSA-N
MW1611.80 g/mol
LogP33.48
Rot. Bonds

About 1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene

1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene (PubChem CID 158304553) has the molecular formula C106H156Cl3FN4 and a molecular weight of 1611.80 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
PubChem CID158304553
Molecular FormulaC106H156Cl3FN4
Molecular Weight1611.80 g/mol
Exact Mass1609.14
IUPAC Name1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
SMILESCC12CC3CC(CC(C3)C1)C2.CC1C2CC3CC(C2)CC1C3.CC1CCC(C)CC1.CC1CCCCC1.CC1CCCCC1C.CC1CCCCCC1.Cc1ccc(C)nc1.Cc1ccc(Cl)c(Cl)c1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/2C11H18.3C8H16.C7H6Cl2.C7H7Cl.C7H7F.C7H9N.C7H14.C7H8.3C6H7N/c1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-7-10-3-8-2-9(5-10)6-11(7)4-8;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;1-8-6-4-2-3-5-7-8;1-5-2-3-6(8)7(9)4-5;2*1-6-2-4-7(8)5-3-6;1-6-3-4-7(2)8-5-6;2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6/h8-10H,2-7H2,1H3;7-11H,2-6H2,1H3;2*7-8H,3-6H2,1-2H3;8H,2-7H2,1H3;2-4H,1H3;2*2-5H,1H3;3-5H,1-2H3;7H,2-6H2,1H3;2-6H,1H3;3*2-5H,1H3
InChIKeyGMXNGQSYUWBYQG-UHFFFAOYSA-N
XLogP33.48
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001611.80
LogP ≤ 533.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The IUPAC name of 1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene (CID 158304553) is 1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene.
What is the SMILES notation for 1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The canonical SMILES for 1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene is CC12CC3CC(CC(C3)C1)C2.CC1C2CC3CC(C2)CC1C3.CC1CCC(C)CC1.CC1CCCCC1.CC1CCCCC1C.CC1CCCCCC1.Cc1ccc(C)nc1.Cc1ccc(Cl)c(Cl)c1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.
What is the InChIKey of 1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
The InChIKey is GMXNGQSYUWBYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H18.3C8H16.C7H6Cl2.C7H7Cl.C7H7F.C7H9N.C7H14.C7H8.3C6H7N/c1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-7-10-3-8-2-9(5-10)6-11(7)4-8;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;1-8-6-4-2-3-5-7-8;1-5-2-3-6(8)7(9)4-5;2*1-6-2-4-7(8)5-3-6;1-6-3-4-7(2)8-5-6;2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6/h8-10H,2-7H2,1H3;7-11H,2-6H2,1H3;2*7-8H,3-6H2,1-2H3;8H,2-7H2,1H3;2-4H,1H3;2*2-5H,1H3;3-5H,1-2H3;7H,2-6H2,1H3;2-6H,1H3;3*2-5H,1H3.
What are the key properties of 1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene?
1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene has a molecular weight of 1611.80 g/mol, XLogP of 33.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;1,2-dimethylcyclohexane;1,4-dimethylcyclohexane;2,5-dimethylpyridine;1-fluoro-4-methylbenzene;1-methyladamantane;2-methyladamantane;methylcycloheptane;methylcyclohexane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene is sourced from PubChem (CID 158304553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).