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

C9H9N5O3 — CID 54903766

IUPACN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
SMILESCc1noc(CNc2ncccc2[N+](=O)[O-])n1
InChIInChI=1S/C9H9N5O3/c1-6-12-8(17-13-6)5-11-9-7(14(15)16)3-2-4-10-9/h2-4H,5H2,1H3,(H,10,11)
InChIKeyKACOPWFPVKQRRG-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.29
Rot. Bonds4

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

N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 54903766) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
PubChem CID54903766
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
SMILESCc1noc(CNc2ncccc2[N+](=O)[O-])n1
InChIInChI=1S/C9H9N5O3/c1-6-12-8(17-13-6)5-11-9-7(14(15)16)3-2-4-10-9/h2-4H,5H2,1H3,(H,10,11)
InChIKeyKACOPWFPVKQRRG-UHFFFAOYSA-N
XLogP1.29
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.29
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

3-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine
CID 61373168
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 54903289
4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
CID 66066460
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63672130
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111440
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
CID 78961431
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
N-but-2-ynyl-3-nitropyridin-2-amine
CID 115869256

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine (CID 54903766) is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine is Cc1noc(CNc2ncccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is KACOPWFPVKQRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c1-6-12-8(17-13-6)5-11-9-7(14(15)16)3-2-4-10-9/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine?
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 235.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 54903766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).