N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide

C14H10ClFN2O3 — CID 2852875

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(F)c(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN2O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-9-5-6-12(16)11(15)7-9/h2-7H,1H3,(H,17,19)
InChIKeyKOKPPSWBLFTOPX-UHFFFAOYSA-N
MW308.70 g/mol
LogP3.95
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide

N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide (PubChem CID 2852875) has the molecular formula C14H10ClFN2O3 and a molecular weight of 308.70 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide
PubChem CID2852875
Molecular FormulaC14H10ClFN2O3
Molecular Weight308.70 g/mol
Exact Mass308.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(F)c(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN2O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-9-5-6-12(16)11(15)7-9/h2-7H,1H3,(H,17,19)
InChIKeyKOKPPSWBLFTOPX-UHFFFAOYSA-N
XLogP3.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.70
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide (CID 2852875) is N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide?
The InChIKey is KOKPPSWBLFTOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-9-5-6-12(16)11(15)7-9/h2-7H,1H3,(H,17,19).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide?
N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide has a molecular weight of 308.70 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 2852875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).