1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene)

C71H85Cl2NO5 — CID 157072057

About 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene)

1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene) (PubChem CID 157072057) has the molecular formula C71H85Cl2NO5 and a molecular weight of 1103.37 g/mol. Its IUPAC name is 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene).

Molecular Properties

• Compound Name: 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene)
• PubChem CID: 157072057
• Molecular Formula: C71H85Cl2NO5
• Molecular Weight: 1103.37 g/mol
• Exact Mass: 1101.58
• IUPAC Name: 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene)
• SMILES: Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(O)cc1.Cc1cccc(C)c1C.Cc1cccc(C)c1C.Cc1cccc(Cl)c1Cl.Cc1cccc(O)c1.Cc1ccccc1O.Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/4C9H12.C7H6Cl2.C7H7NO2.3C7H8O/c2*1-7-4-5-8(2)9(3)6-7;2*1-7-5-4-6-8(2)9(7)3;1-5-3-2-4-6(8)7(5)9;1-6-4-2-3-5-7(6)8(9)10;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h4*4-6H,1-3H3;2-4H,1H3;2-5H,1H3;3*2-5,8H,1H3
• InChIKey: ACNWXJLZWZKLIC-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 103.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.37
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene)?

The IUPAC name of 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene) (CID 157072057) is 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene).

What is the SMILES notation for 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene)?

The canonical SMILES for 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene) is Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(O)cc1.Cc1cccc(C)c1C.Cc1cccc(C)c1C.Cc1cccc(Cl)c1Cl.Cc1cccc(O)c1.Cc1ccccc1O.Cc1ccccc1[N+](=O)[O-].

What is the InChIKey of 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene)?

The InChIKey is ACNWXJLZWZKLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H12.C7H6Cl2.C7H7NO2.3C7H8O/c2*1-7-4-5-8(2)9(3)6-7;2*1-7-5-4-6-8(2)9(7)3;1-5-3-2-4-6(8)7(5)9;1-6-4-2-3-5-7(6)8(9)10;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h4*4-6H,1-3H3;2-4H,1H3;2-5H,1H3;3*2-5,8H,1H3.

What are the key properties of 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene)?

1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene) has a molecular weight of 1103.37 g/mol, XLogP of 20.75, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dichloro-3-methylbenzene;1-methyl-2-nitrobenzene;2-methylphenol;3-methylphenol;4-methylphenol;bis(1,2,3-trimethylbenzene);bis(1,2,4-trimethylbenzene) is sourced from PubChem (CID 157072057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).