(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone

C14H18N2O3 — CID 4104154

IUPAC(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-10-6-7-12(9-13(10)16(18)19)14(17)15-8-4-3-5-11(15)2/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyRACNQNOCDQHQSM-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.92
Rot. Bonds2

About (4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone

(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone (PubChem CID 4104154) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
PubChem CID4104154
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-10-6-7-12(9-13(10)16(18)19)14(17)15-8-4-3-5-11(15)2/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyRACNQNOCDQHQSM-UHFFFAOYSA-N
XLogP2.92
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
[2-(chloromethyl)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
(2R)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93208350
(2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93208347
[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62680478
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 4564069
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102787401
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone (CID 4104154) is (4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone is Cc1ccc(C(=O)N2CCCCC2C)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The InChIKey is RACNQNOCDQHQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-6-7-12(9-13(10)16(18)19)14(17)15-8-4-3-5-11(15)2/h6-7,9,11H,3-5,8H2,1-2H3.
What are the key properties of (4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone has a molecular weight of 262.31 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 4104154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).