N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine

C13H16N4O3 — CID 114695633

IUPACN-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
SMILESCC1NCCCC1Nc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H16N4O3/c1-8-9(4-3-7-14-8)15-13-16-12-10(17(18)19)5-2-6-11(12)20-13/h2,5-6,8-9,14H,3-4,7H2,1H3,(H,15,16)
InChIKeyBPASNPRFIGPZNQ-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.29
Rot. Bonds3

About N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine

N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 114695633) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
PubChem CID114695633
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
SMILESCC1NCCCC1Nc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H16N4O3/c1-8-9(4-3-7-14-8)15-13-16-12-10(17(18)19)5-2-6-11(12)20-13/h2,5-6,8-9,14H,3-4,7H2,1H3,(H,15,16)
InChIKeyBPASNPRFIGPZNQ-UHFFFAOYSA-N
XLogP2.29
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 79882409
N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79882624
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883777
6-methoxy-N-(2-methylpiperidin-3-yl)-3-nitropyridin-2-amine
CID 114695495
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883355
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881994
N-(2-methylpiperidin-3-yl)-2-nitropyridin-3-amine
CID 114695322
2-methyl-N-(3-methyl-2-nitrophenyl)piperidin-3-amine
CID 114041911
N-(4-fluoro-2-nitrophenyl)-2-methylpiperidin-3-amine
CID 114695569
N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methylpiperidin-3-amine
CID 107260546

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine (CID 114695633) is N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine is CC1NCCCC1Nc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is BPASNPRFIGPZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-9(4-3-7-14-8)15-13-16-12-10(17(18)19)5-2-6-11(12)20-13/h2,5-6,8-9,14H,3-4,7H2,1H3,(H,15,16).
What are the key properties of N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine?
N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 276.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 114695633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).