1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene

C16H15F2NO6 — CID 174847198

IUPAC1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene
SMILESCC1C(C(=O)O)=CC=CC1(C(=O)O)C(F)F.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C10H10F2O4.C6H5NO2/c1-5-6(7(13)14)3-2-4-10(5,8(11)12)9(15)16;8-7(9)6-4-2-1-3-5-6/h2-5,8H,1H3,(H,13,14)(H,15,16);1-5H
InChIKeyGUFPITLRRBWSRP-UHFFFAOYSA-N
MW355.29 g/mol
LogP3.13
Rot. Bonds4

About 1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene

1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene (PubChem CID 174847198) has the molecular formula C16H15F2NO6 and a molecular weight of 355.29 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene
PubChem CID174847198
Molecular FormulaC16H15F2NO6
Molecular Weight355.29 g/mol
Exact Mass355.09
IUPAC Name1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene
SMILESCC1C(C(=O)O)=CC=CC1(C(=O)O)C(F)F.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C10H10F2O4.C6H5NO2/c1-5-6(7(13)14)3-2-4-10(5,8(11)12)9(15)16;8-7(9)6-4-2-1-3-5-6/h2-5,8H,1H3,(H,13,14)(H,15,16);1-5H
InChIKeyGUFPITLRRBWSRP-UHFFFAOYSA-N
XLogP3.13
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene?
The IUPAC name of 1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene (CID 174847198) is 1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene.
What is the SMILES notation for 1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene?
The canonical SMILES for 1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene is CC1C(C(=O)O)=CC=CC1(C(=O)O)C(F)F.O=[N+]([O-])c1ccccc1.
What is the InChIKey of 1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene?
The InChIKey is GUFPITLRRBWSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O4.C6H5NO2/c1-5-6(7(13)14)3-2-4-10(5,8(11)12)9(15)16;8-7(9)6-4-2-1-3-5-6/h2-5,8H,1H3,(H,13,14)(H,15,16);1-5H.
What are the key properties of 1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene?
1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene has a molecular weight of 355.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene is sourced from PubChem (CID 174847198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).