N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide

C14H12FN3O3 — CID 43600155

IUPACN-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2cc(N)ccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12FN3O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-12-7-9(16)5-6-11(12)15/h2-7H,16H2,1H3,(H,17,19)
InChIKeyYAOSMBSXPCKRQE-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.88
Rot. Bonds3

About N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide

N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide (PubChem CID 43600155) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide
PubChem CID43600155
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC NameN-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2cc(N)ccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12FN3O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-12-7-9(16)5-6-11(12)15/h2-7H,16H2,1H3,(H,17,19)
InChIKeyYAOSMBSXPCKRQE-UHFFFAOYSA-N
XLogP2.88
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979
2-amino-N-(2,5-difluorophenyl)-3-nitrobenzamide
CID 115936339
5-amino-N-(2-fluoro-5-methylphenyl)-2-nitrobenzamide
CID 62156286
N-(5-amino-2-fluorophenyl)-4-fluoro-2-nitrobenzamide
CID 115736636
N-(5-amino-2-fluorophenyl)-3-methyl-4-nitrobenzamide
CID 43600154
5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide
CID 115297130
N-(5-amino-2-fluorophenyl)-2-[2-[(2-fluoro-5-nitrophenyl)carbamoyl]phenyl]benzamide
CID 67556047
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
2-amino-N-(5-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 115678487
N-(4-bromo-2-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 17311397
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 17102287

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide (CID 43600155) is N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2cc(N)ccc2F)cccc1[N+](=O)[O-].
What is the InChIKey of N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide?
The InChIKey is YAOSMBSXPCKRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-12-7-9(16)5-6-11(12)15/h2-7H,16H2,1H3,(H,17,19).
What are the key properties of N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide?
N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide has a molecular weight of 289.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43600155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).