N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine

C13H12FN3O3 — CID 122158489

IUPACN-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
SMILESCOc1cc(F)cc(CNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O3/c1-20-11-6-9(5-10(14)7-11)8-16-13-12(17(18)19)3-2-4-15-13/h2-7H,8H2,1H3,(H,15,16)
InChIKeyZPZIZTLDCLQHQJ-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.75
Rot. Bonds5

About N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine

N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine (PubChem CID 122158489) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
PubChem CID122158489
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC NameN-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
SMILESCOc1cc(F)cc(CNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O3/c1-20-11-6-9(5-10(14)7-11)8-16-13-12(17(18)19)3-2-4-15-13/h2-7H,8H2,1H3,(H,15,16)
InChIKeyZPZIZTLDCLQHQJ-UHFFFAOYSA-N
XLogP2.75
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
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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Related Compounds

1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol
CID 133307479
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate
CID 133463031
N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
CID 133279684
methyl 6-[(3,5-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 24903377
N-[(4-bromo-2-methylsulfanyl-1,3-benzothiazol-6-yl)methyl]-3-nitropyridin-2-amine
CID 86681170
2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine
CID 100574288
N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide
CID 32884362
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
N-(3,5-difluoro-4-methoxyphenyl)-3-nitropyridin-2-amine
CID 47059552
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
CID 54903766

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine (CID 122158489) is N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine is COc1cc(F)cc(CNc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine?
The InChIKey is ZPZIZTLDCLQHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-20-11-6-9(5-10(14)7-11)8-16-13-12(17(18)19)3-2-4-15-13/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine?
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine has a molecular weight of 277.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 122158489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).