(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone

C13H15N3O5 — CID 4182062

IUPAC(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-9-4-2-3-7-14(9)13(17)11-6-5-10(15(18)19)8-12(11)16(20)21/h5-6,8-9H,2-4,7H2,1H3
InChIKeyOOPULSIZXPEBSM-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.52
Rot. Bonds3

About (2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone

(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone (PubChem CID 4182062) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
PubChem CID4182062
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-9-4-2-3-7-14(9)13(17)11-6-5-10(15(18)19)8-12(11)16(20)21/h5-6,8-9H,2-4,7H2,1H3
InChIKeyOOPULSIZXPEBSM-UHFFFAOYSA-N
XLogP2.52
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62172348
(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone
CID 107200592
(5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 62152121
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55563969

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of (2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone (CID 4182062) is (2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The InChIKey is OOPULSIZXPEBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-9-4-2-3-7-14(9)13(17)11-6-5-10(15(18)19)8-12(11)16(20)21/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of (2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone?
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone has a molecular weight of 293.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 4182062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).