1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one

C18H18FNO7 — CID 158299329

IUPAC1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one
SMILESCC(C)=O.CC1C(C(=O)O)=CC=CC1(C(=O)O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO6.C3H6O/c1-8-10(13(18)19)3-2-6-15(8,14(20)21)9-4-5-11(16)12(7-9)17(22)23;1-3(2)4/h2-8H,1H3,(H,18,19)(H,20,21);1-2H3
InChIKeyGMHQFRCGEPYPPC-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.87
Rot. Bonds4

About 1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one

1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one (PubChem CID 158299329) has the molecular formula C18H18FNO7 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one
PubChem CID158299329
Molecular FormulaC18H18FNO7
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one
SMILESCC(C)=O.CC1C(C(=O)O)=CC=CC1(C(=O)O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO6.C3H6O/c1-8-10(13(18)19)3-2-6-15(8,14(20)21)9-4-5-11(16)12(7-9)17(22)23;1-3(2)4/h2-8H,1H3,(H,18,19)(H,20,21);1-2H3
InChIKeyGMHQFRCGEPYPPC-UHFFFAOYSA-N
XLogP2.87
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one (CID 158299329) is 1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one is CC(C)=O.CC1C(C(=O)O)=CC=CC1(C(=O)O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one?
The InChIKey is GMHQFRCGEPYPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO6.C3H6O/c1-8-10(13(18)19)3-2-6-15(8,14(20)21)9-4-5-11(16)12(7-9)17(22)23;1-3(2)4/h2-8H,1H3,(H,18,19)(H,20,21);1-2H3.
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one?
1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one has a molecular weight of 379.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one is sourced from PubChem (CID 158299329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).