N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C13H17N5O3 — CID 115598638

IUPACN-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC1CN(C)CCC1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H17N5O3/c1-8-7-17(2)6-5-9(8)14-10-3-4-11(18(19)20)13-12(10)15-21-16-13/h3-4,8-9,14H,5-7H2,1-2H3
InChIKeyWGHLRVIIOJJQJQ-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.88
Rot. Bonds3

About N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 115598638) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID115598638
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC NameN-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC1CN(C)CCC1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H17N5O3/c1-8-7-17(2)6-5-9(8)14-10-3-4-11(18(19)20)13-12(10)15-21-16-13/h3-4,8-9,14H,5-7H2,1-2H3
InChIKeyWGHLRVIIOJJQJQ-UHFFFAOYSA-N
XLogP1.88
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.88
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-(4-methylcyclohexyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43394998
1,3-dimethyl-N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 114504833
N-(5-methoxy-2-nitrophenyl)-1,3-dimethylpiperidin-4-amine
CID 114504788
1,3-dimethyl-N-(2-methyl-4-nitrophenyl)piperidin-4-amine
CID 114504643
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid
CID 66238707
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
4-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,1,3-benzoxadiazol-7-amine
CID 11580555
N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103742824
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 115598638) is N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CC1CN(C)CCC1Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is WGHLRVIIOJJQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-8-7-17(2)6-5-9(8)14-10-3-4-11(18(19)20)13-12(10)15-21-16-13/h3-4,8-9,14H,5-7H2,1-2H3.
What are the key properties of N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 291.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpiperidin-4-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 115598638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).