2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid

C9H4F2N2O4 — CID 119013505

IUPAC2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid
SMILESN#Cc1c([N+](=O)[O-])ccc(C(F)F)c1C(=O)O
InChIInChI=1S/C9H4F2N2O4/c10-8(11)4-1-2-6(13(16)17)5(3-12)7(4)9(14)15/h1-2,8H,(H,14,15)
InChIKeyDNNCGXZVEKYXJE-UHFFFAOYSA-N
MW242.14 g/mol
LogP2.10
Rot. Bonds3

About 2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid

2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid (PubChem CID 119013505) has the molecular formula C9H4F2N2O4 and a molecular weight of 242.14 g/mol. Its IUPAC name is 2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid
PubChem CID119013505
Molecular FormulaC9H4F2N2O4
Molecular Weight242.14 g/mol
Exact Mass242.01
IUPAC Name2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid
SMILESN#Cc1c([N+](=O)[O-])ccc(C(F)F)c1C(=O)O
InChIInChI=1S/C9H4F2N2O4/c10-8(11)4-1-2-6(13(16)17)5(3-12)7(4)9(14)15/h1-2,8H,(H,14,15)
InChIKeyDNNCGXZVEKYXJE-UHFFFAOYSA-N
XLogP2.10
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 52.10
H-Bond Donors ≤ 51
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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Related Compounds

3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid
CID 134651869
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
6-cyano-2-hydroxy-3-nitrobenzoic acid
CID 131403400
2-chloro-6-cyano-3-nitrobenzoic acid
CID 131489315
2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 134685781
2-chloro-3-cyano-5-(difluoromethyl)pyridine-4-carboxylic acid
CID 119015603
3-bromo-2-cyano-4-nitrobenzoic acid
CID 131474377
2-cyano-6-formyl-3-nitrobenzamide
CID 171018265
2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 170996317
4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile
CID 88847883
1-[2-amino-3-(difluoromethyl)-6-nitrophenyl]ethanone
CID 170996761

Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid?
The IUPAC name of 2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid (CID 119013505) is 2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid.
What is the SMILES notation for 2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid?
The canonical SMILES for 2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid is N#Cc1c([N+](=O)[O-])ccc(C(F)F)c1C(=O)O.
What is the InChIKey of 2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid?
The InChIKey is DNNCGXZVEKYXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N2O4/c10-8(11)4-1-2-6(13(16)17)5(3-12)7(4)9(14)15/h1-2,8H,(H,14,15).
What are the key properties of 2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid?
2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid has a molecular weight of 242.14 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid is sourced from PubChem (CID 119013505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).