N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide

C13H10ClN3O3 — CID 71400732

IUPACN-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cncc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O3/c14-11-3-1-9(2-4-11)6-16-13(18)10-5-12(17(19)20)8-15-7-10/h1-5,7-8H,6H2,(H,16,18)
InChIKeyHVYKSAYFEOCGOF-UHFFFAOYSA-N
MW291.69 g/mol
LogP2.57
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide (PubChem CID 71400732) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide
PubChem CID71400732
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC NameN-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cncc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O3/c14-11-3-1-9(2-4-11)6-16-13(18)10-5-12(17(19)20)8-15-7-10/h1-5,7-8H,6H2,(H,16,18)
InChIKeyHVYKSAYFEOCGOF-UHFFFAOYSA-N
XLogP2.57
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 52.57
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

N-(2-methoxyethyl)-5-nitropyridine-3-carboxamide
CID 54022575
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
CID 67362358
5-(4-acetamidoanilino)-N-[(4-chlorophenyl)methyl]pyridine-3-carboxamide
CID 109234047
N-methyl-5-nitropyridine-3-carboxamide
CID 21405292
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
CID 103730707
4-chloro-N-[(4-nitrophenyl)methyl]pyridine-3-carboxamide
CID 81225012
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
2-(benzylamino)-N-[(4-chlorophenyl)methyl]-5-nitrobenzamide
CID 3296543
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide (CID 71400732) is N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cncc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide?
The InChIKey is HVYKSAYFEOCGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c14-11-3-1-9(2-4-11)6-16-13(18)10-5-12(17(19)20)8-15-7-10/h1-5,7-8H,6H2,(H,16,18).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide has a molecular weight of 291.69 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 71400732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).