2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide

C13H16ClN3O3 — CID 115930905

IUPAC2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCN1CCC(NC(=O)c2cccc([N+](=O)[O-])c2Cl)CC1
InChIInChI=1S/C13H16ClN3O3/c1-16-7-5-9(6-8-16)15-13(18)10-3-2-4-11(12(10)14)17(19)20/h2-4,9H,5-8H2,1H3,(H,15,18)
InChIKeyOTNRNVPGPKDLFR-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.07
Rot. Bonds3

About 2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide

2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide (PubChem CID 115930905) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
PubChem CID115930905
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCN1CCC(NC(=O)c2cccc([N+](=O)[O-])c2Cl)CC1
InChIInChI=1S/C13H16ClN3O3/c1-16-7-5-9(6-8-16)15-13(18)10-3-2-4-11(12(10)14)17(19)20/h2-4,9H,5-8H2,1H3,(H,15,18)
InChIKeyOTNRNVPGPKDLFR-UHFFFAOYSA-N
XLogP2.07
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.07
H-Bond Donors ≤ 51
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

2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
2-chloro-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide
CID 103800110
2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 115930947
2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide
CID 112576423
2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide
CID 115930998
2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide
CID 124595499
2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 115930932
2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
CID 67159216
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide (CID 115930905) is 2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide is CN1CCC(NC(=O)c2cccc([N+](=O)[O-])c2Cl)CC1.
What is the InChIKey of 2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
The InChIKey is OTNRNVPGPKDLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-16-7-5-9(6-8-16)15-13(18)10-3-2-4-11(12(10)14)17(19)20/h2-4,9H,5-8H2,1H3,(H,15,18).
What are the key properties of 2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide has a molecular weight of 297.74 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 115930905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).