4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride

C9H2ClF3N2O3 — CID 170996249

IUPAC4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
SMILESN#Cc1ccc(C(=O)Cl)c([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H2ClF3N2O3/c10-8(16)5-2-1-4(3-14)6(9(11,12)13)7(5)15(17)18/h1-2H
InChIKeyFXKXWLKAXOKRSS-UHFFFAOYSA-N
MW278.57 g/mol
LogP2.86
Rot. Bonds2

About 4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride

4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride (PubChem CID 170996249) has the molecular formula C9H2ClF3N2O3 and a molecular weight of 278.57 g/mol. Its IUPAC name is 4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
PubChem CID170996249
Molecular FormulaC9H2ClF3N2O3
Molecular Weight278.57 g/mol
Exact Mass277.97
IUPAC Name4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
SMILESN#Cc1ccc(C(=O)Cl)c([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H2ClF3N2O3/c10-8(16)5-2-1-4(3-14)6(9(11,12)13)7(5)15(17)18/h1-2H
InChIKeyFXKXWLKAXOKRSS-UHFFFAOYSA-N
XLogP2.86
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
CID 170996585
4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100
2-nitro-4-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996473
3-cyano-4-iodo-2-nitrobenzoyl chloride
CID 171025843
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 131870239
2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002540
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
CID 175469139
CID 175469139
3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028208

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride (CID 170996249) is 4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride is N#Cc1ccc(C(=O)Cl)c([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride?
The InChIKey is FXKXWLKAXOKRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2ClF3N2O3/c10-8(16)5-2-1-4(3-14)6(9(11,12)13)7(5)15(17)18/h1-2H.
What are the key properties of 4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride?
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride has a molecular weight of 278.57 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 170996249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).