4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole

C12H13N5O5 — CID 7427324

IUPAC4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole
SMILESC[C@@H]1CCCCN1c1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H13N5O5/c1-7-4-2-3-5-15(7)12-9(17(20)21)6-8(16(18)19)10-11(12)14-22-13-10/h6-7H,2-5H2,1H3/t7-/m1/s1
InChIKeyJKHSFUKJHPDIDN-SSDOTTSWSA-N
MW307.27 g/mol
LogP2.42
Rot. Bonds3

About 4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole

4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole (PubChem CID 7427324) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole
PubChem CID7427324
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole
SMILESC[C@@H]1CCCCN1c1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H13N5O5/c1-7-4-2-3-5-15(7)12-9(17(20)21)6-8(16(18)19)10-11(12)14-22-13-10/h6-7H,2-5H2,1H3/t7-/m1/s1
InChIKeyJKHSFUKJHPDIDN-SSDOTTSWSA-N
XLogP2.42
TPSA128.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole
CID 2836575
1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 50880027
(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 94068344
1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880002
1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880058
4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline
CID 99968922
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide
CID 100803025
4-(2-methylpiperidin-1-yl)-7-nitroquinolin-8-ol
CID 167216788
5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine
CID 166564417
1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine
CID 50880046
propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate
CID 56773008

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole?
The IUPAC name of 4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole (CID 7427324) is 4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole is C[C@@H]1CCCCN1c1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole?
The InChIKey is JKHSFUKJHPDIDN-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13N5O5/c1-7-4-2-3-5-15(7)12-9(17(20)21)6-8(16(18)19)10-11(12)14-22-13-10/h6-7H,2-5H2,1H3/t7-/m1/s1.
What are the key properties of 4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole?
4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole has a molecular weight of 307.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 7427324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).