2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C13H17N3O3 — CID 2907535

IUPAC2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)CC1
InChIInChI=1S/C13H17N3O3/c1-9-4-6-15(7-5-9)12-3-2-10(16(18)19)8-11(12)13(14)17/h2-3,8-9H,4-7H2,1H3,(H2,14,17)
InChIKeyMHMLFZKDNDROCA-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.93
Rot. Bonds3

About 2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 2907535) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID2907535
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)CC1
InChIInChI=1S/C13H17N3O3/c1-9-4-6-15(7-5-9)12-3-2-10(16(18)19)8-11(12)13(14)17/h2-3,8-9H,4-7H2,1H3,(H2,14,17)
InChIKeyMHMLFZKDNDROCA-UHFFFAOYSA-N
XLogP1.93
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 2907535) is 2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is MHMLFZKDNDROCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-4-6-15(7-5-9)12-3-2-10(16(18)19)8-11(12)13(14)17/h2-3,8-9H,4-7H2,1H3,(H2,14,17).
What are the key properties of 2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 263.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 2907535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).