2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide

C15H20ClN3O3 — CID 51203559

IUPAC2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
SMILESCC(C)N1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H20ClN3O3/c1-10(2)18-7-5-11(6-8-18)17-15(20)13-4-3-12(19(21)22)9-14(13)16/h3-4,9-11H,5-8H2,1-2H3,(H,17,20)
InChIKeyBRPLLNBKSUGKCT-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.85
Rot. Bonds4

About 2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide

2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide (PubChem CID 51203559) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
PubChem CID51203559
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
SMILESCC(C)N1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H20ClN3O3/c1-10(2)18-7-5-11(6-8-18)17-15(20)13-4-3-12(19(21)22)9-14(13)16/h3-4,9-11H,5-8H2,1-2H3,(H,17,20)
InChIKeyBRPLLNBKSUGKCT-UHFFFAOYSA-N
XLogP2.85
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
The IUPAC name of 2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide (CID 51203559) is 2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide is CC(C)N1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
The InChIKey is BRPLLNBKSUGKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-10(2)18-7-5-11(6-8-18)17-15(20)13-4-3-12(19(21)22)9-14(13)16/h3-4,9-11H,5-8H2,1-2H3,(H,17,20).
What are the key properties of 2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide has a molecular weight of 325.80 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 51203559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).