1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene

C15H12F5NO2 — CID 90772529

IUPAC1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene
SMILESCc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO2.C7H3F5/c1-6-3-4-7(2)8(5-6)9(10)11;1-2-3(8)5(10)7(12)6(11)4(2)9/h3-5H,1-2H3;1H3
InChIKeyPCCVBVCXRUUZPK-UHFFFAOYSA-N
MW333.26 g/mol
LogP4.90
Rot. Bonds1

About 1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene

1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene (PubChem CID 90772529) has the molecular formula C15H12F5NO2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene.

Molecular Properties

Compound Name1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene
PubChem CID90772529
Molecular FormulaC15H12F5NO2
Molecular Weight333.26 g/mol
Exact Mass333.08
IUPAC Name1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene
SMILESCc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO2.C7H3F5/c1-6-3-4-7(2)8(5-6)9(10)11;1-2-3(8)5(10)7(12)6(11)4(2)9/h3-5H,1-2H3;1H3
InChIKeyPCCVBVCXRUUZPK-UHFFFAOYSA-N
XLogP4.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethyl-2-nitrobenzene
CID 20849377
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
4-methyl-2-nitrophenolate
CID 6989903
1,4-dimethyl-2-nitrobenzene;methane;1-methylbenzotriazole;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione;1,2,3,4,5-pentafluoro-6-methylbenzene
CID 161215695
sodium 4-methyl-2-nitrophenolate
CID 12989561
4-methyl-3-nitrophenol
CID 16271
1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene
CID 155580354
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone
CID 886134
1-(4-fluorophenyl)-4-methyl-2-nitrobenzene
CID 46314619
4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
CID 16796268

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene?
The IUPAC name of 1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene (CID 90772529) is 1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene.
What is the SMILES notation for 1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene?
The canonical SMILES for 1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene is Cc1c(F)c(F)c(F)c(F)c1F.Cc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene?
The InChIKey is PCCVBVCXRUUZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C7H3F5/c1-6-3-4-7(2)8(5-6)9(10)11;1-2-3(8)5(10)7(12)6(11)4(2)9/h3-5H,1-2H3;1H3.
What are the key properties of 1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene?
1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene has a molecular weight of 333.26 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene is sourced from PubChem (CID 90772529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).