(2-nitrophenyl)-piperidin-1-ylmethanone

C12H14N2O3 — CID 2056358

IUPAC(2-nitrophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C12H14N2O3/c15-12(13-8-4-1-5-9-13)10-6-2-3-7-11(10)14(16)17/h2-3,6-7H,1,4-5,8-9H2
InChIKeyQFRDNSHELUDVAL-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.22
Rot. Bonds2

About (2-nitrophenyl)-piperidin-1-ylmethanone

(2-nitrophenyl)-piperidin-1-ylmethanone (PubChem CID 2056358) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2-nitrophenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(2-nitrophenyl)-piperidin-1-ylmethanone
PubChem CID2056358
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(2-nitrophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C12H14N2O3/c15-12(13-8-4-1-5-9-13)10-6-2-3-7-11(10)14(16)17/h2-3,6-7H,1,4-5,8-9H2
InChIKeyQFRDNSHELUDVAL-UHFFFAOYSA-N
XLogP2.22
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.22
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

2-Nitrobenzamide
CID 11876
(2-Aminophenyl)(pyrrolidin-1-yl)methanone
CID 713136
Morpholino(4-nitrophenyl)methanone
CID 220838
Bentazone-sodium
CID 13124860
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
2-nitro-N-(2-phenylethyl)benzamide
CID 720792
2-(Morpholine-4-carbonyl)aniline
CID 726276
2-amino-N,N-diethylbenzamide
CID 10104045
N,N-Dimethyl-4-nitro-benzamide
CID 138975
[Cyclopentyl-(2-nitro-benzoyl)-amino]-acetic acid
CID 44340887
2-Piperidinobenzamide
CID 335067
N,N-Dimethyl-2,4,6-trinitrobenzamide
CID 541760

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-piperidin-1-ylmethanone?
The IUPAC name of (2-nitrophenyl)-piperidin-1-ylmethanone (CID 2056358) is (2-nitrophenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (2-nitrophenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (2-nitrophenyl)-piperidin-1-ylmethanone is O=C(c1ccccc1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of (2-nitrophenyl)-piperidin-1-ylmethanone?
The InChIKey is QFRDNSHELUDVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-12(13-8-4-1-5-9-13)10-6-2-3-7-11(10)14(16)17/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of (2-nitrophenyl)-piperidin-1-ylmethanone?
(2-nitrophenyl)-piperidin-1-ylmethanone has a molecular weight of 234.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 2056358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).