1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol

C12H15N3O5 — CID 115871374

IUPAC1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N3O5/c1-12(16)5-2-6-13(8-12)10-4-3-9(14(17)18)7-11(10)15(19)20/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyQDHPQNUAZSPCMT-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.85
Rot. Bonds3

About 1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol

1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol (PubChem CID 115871374) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
PubChem CID115871374
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N3O5/c1-12(16)5-2-6-13(8-12)10-4-3-9(14(17)18)7-11(10)15(19)20/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyQDHPQNUAZSPCMT-UHFFFAOYSA-N
XLogP1.85
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343728
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide
CID 133479761
1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407571
[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
CID 133313060
N-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzamide
CID 133410674

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol?
The IUPAC name of 1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol (CID 115871374) is 1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol?
The canonical SMILES for 1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol is CC1(O)CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol?
The InChIKey is QDHPQNUAZSPCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-12(16)5-2-6-13(8-12)10-4-3-9(14(17)18)7-11(10)15(19)20/h3-4,7,16H,2,5-6,8H2,1H3.
What are the key properties of 1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol?
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol has a molecular weight of 281.27 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol is sourced from PubChem (CID 115871374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).