N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide

C15H14ClN3O3 — CID 707642

IUPACN-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide
SMILESCc1nc(Cl)c(C(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O3/c1-9-12(14(16)18-10(2)13(9)19(21)22)15(20)17-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,17,20)
InChIKeyYZDOESOXRXYHJJ-UHFFFAOYSA-N
MW319.75 g/mol
LogP3.19
Rot. Bonds4

About N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide

N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide (PubChem CID 707642) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide
PubChem CID707642
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC NameN-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide
SMILESCc1nc(Cl)c(C(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O3/c1-9-12(14(16)18-10(2)13(9)19(21)22)15(20)17-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,17,20)
InChIKeyYZDOESOXRXYHJJ-UHFFFAOYSA-N
XLogP3.19
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide?
The IUPAC name of N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide (CID 707642) is N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide?
The canonical SMILES for N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide is Cc1nc(Cl)c(C(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide?
The InChIKey is YZDOESOXRXYHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-9-12(14(16)18-10(2)13(9)19(21)22)15(20)17-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,17,20).
What are the key properties of N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide?
N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide has a molecular weight of 319.75 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-4,6-dimethyl-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 707642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).