2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide

C13H16ClN3O3 — CID 63659497

IUPAC2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide
SMILESO=C(NCC1CCNCC1)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c14-10-2-1-3-11(17(19)20)12(10)13(18)16-8-9-4-6-15-7-5-9/h1-3,9,15H,4-8H2,(H,16,18)
InChIKeyWZEZYEULUZJQKI-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.98
Rot. Bonds4

About 2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide

2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide (PubChem CID 63659497) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide
PubChem CID63659497
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide
SMILESO=C(NCC1CCNCC1)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c14-10-2-1-3-11(17(19)20)12(10)13(18)16-8-9-4-6-15-7-5-9/h1-3,9,15H,4-8H2,(H,16,18)
InChIKeyWZEZYEULUZJQKI-UHFFFAOYSA-N
XLogP1.98
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide
CID 106134498
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
6-chloro-N-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride
CID 91645277
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
CID 119380089
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189
2-chloro-N-(2-hydroxycyclohexyl)-6-nitrobenzamide
CID 63658597
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide
CID 107847753
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide?
The IUPAC name of 2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide (CID 63659497) is 2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide is O=C(NCC1CCNCC1)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide?
The InChIKey is WZEZYEULUZJQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-10-2-1-3-11(17(19)20)12(10)13(18)16-8-9-4-6-15-7-5-9/h1-3,9,15H,4-8H2,(H,16,18).
What are the key properties of 2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide?
2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide has a molecular weight of 297.74 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide is sourced from PubChem (CID 63659497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).