N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine

C15H12ClN5O3 — CID 133339647

IUPACN-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCc2nc(-c3cccc(Cl)c3)no2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN5O3/c1-9-5-13(17-7-12(9)21(22)23)18-8-14-19-15(20-24-14)10-3-2-4-11(16)6-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyPSNYWXZDXRSSIJ-UHFFFAOYSA-N
MW345.75 g/mol
LogP3.61
Rot. Bonds5

About N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine

N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 133339647) has the molecular formula C15H12ClN5O3 and a molecular weight of 345.75 g/mol. Its IUPAC name is N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID133339647
Molecular FormulaC15H12ClN5O3
Molecular Weight345.75 g/mol
Exact Mass345.06
IUPAC NameN-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCc2nc(-c3cccc(Cl)c3)no2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN5O3/c1-9-5-13(17-7-12(9)21(22)23)18-8-14-19-15(20-24-14)10-3-2-4-11(16)6-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyPSNYWXZDXRSSIJ-UHFFFAOYSA-N
XLogP3.61
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 133314634
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
CID 9417957
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 133314630
6-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-methylpyridazine-3-carboxamide
CID 133339646
2-(3-chlorophenyl)-1-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 133473068
4-methyl-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridin-2-amine
CID 103952381
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylpropanoic acid
CID 65263615
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanehydrazide
CID 67071022
3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 24650187
3-(3-chlorophenyl)-5-[(dimethylsulfamoylamino)methyl]-1,2,4-oxadiazole
CID 110293621
4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 133329195
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine (CID 133339647) is N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine is Cc1cc(NCc2nc(-c3cccc(Cl)c3)no2)ncc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is PSNYWXZDXRSSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O3/c1-9-5-13(17-7-12(9)21(22)23)18-8-14-19-15(20-24-14)10-3-2-4-11(16)6-10/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine?
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 345.75 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133339647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).