N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine

C13H16N4O3 — CID 79882150

IUPACN-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine
SMILESCN(c1nc2ccc([N+](=O)[O-])cc2o1)C1CCCNC1
InChIInChI=1S/C13H16N4O3/c1-16(10-3-2-6-14-8-10)13-15-11-5-4-9(17(18)19)7-12(11)20-13/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyMNHZZNNRAYQGNL-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.92
Rot. Bonds3

About N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine

N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine (PubChem CID 79882150) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine
PubChem CID79882150
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine
SMILESCN(c1nc2ccc([N+](=O)[O-])cc2o1)C1CCCNC1
InChIInChI=1S/C13H16N4O3/c1-16(10-3-2-6-14-8-10)13-15-11-5-4-9(17(18)19)7-12(11)20-13/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyMNHZZNNRAYQGNL-UHFFFAOYSA-N
XLogP1.92
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71640902
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 71641407
N-methyl-6-nitro-N-pyrrolidin-3-ylquinolin-2-amine
CID 63301397
4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine
CID 79881781
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71641222
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
CID 71641409
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 55248936
N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
CID 79881718
N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
CID 63301746
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine?
The IUPAC name of N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine (CID 79882150) is N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine is CN(c1nc2ccc([N+](=O)[O-])cc2o1)C1CCCNC1.
What is the InChIKey of N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine?
The InChIKey is MNHZZNNRAYQGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-16(10-3-2-6-14-8-10)13-15-11-5-4-9(17(18)19)7-12(11)20-13/h4-5,7,10,14H,2-3,6,8H2,1H3.
What are the key properties of N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine?
N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine has a molecular weight of 276.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79882150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).