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

C13H9Cl2N3O3 — CID 103730707

IUPAC2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H9Cl2N3O3/c14-9-3-1-8(2-4-9)6-17-13(19)10-5-12(15)16-7-11(10)18(20)21/h1-5,7H,6H2,(H,17,19)
InChIKeyREADCWVEWRCEHM-UHFFFAOYSA-N
MW326.14 g/mol
LogP3.23
Rot. Bonds4

About 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide

2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide (PubChem CID 103730707) has the molecular formula C13H9Cl2N3O3 and a molecular weight of 326.14 g/mol. Its IUPAC name is 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
PubChem CID103730707
Molecular FormulaC13H9Cl2N3O3
Molecular Weight326.14 g/mol
Exact Mass325.00
IUPAC Name2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H9Cl2N3O3/c14-9-3-1-8(2-4-9)6-17-13(19)10-5-12(15)16-7-11(10)18(20)21/h1-5,7H,6H2,(H,17,19)
InChIKeyREADCWVEWRCEHM-UHFFFAOYSA-N
XLogP3.23
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 53.23
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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Related Compounds

2-chloro-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridine-4-carboxamide
CID 104583556
2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
CID 113250953
2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103734127
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733138
2-chloro-N-(3-chloro-4-fluorophenyl)-5-nitropyridine-4-carboxamide
CID 103730763
N-(3-bromo-4-fluorophenyl)-2-chloro-5-nitropyridine-4-carboxamide
CID 103734087
2-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-nitropyridine-4-carboxamide
CID 103732129
2-chloro-5-nitro-N-pyridin-4-ylpyridine-4-carboxamide
CID 103730811
2-chloro-N-(2-ethoxypropyl)-5-nitropyridine-4-carboxamide
CID 113251137
2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
CID 67362358

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide (CID 103730707) is 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide?
The InChIKey is READCWVEWRCEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O3/c14-9-3-1-8(2-4-9)6-17-13(19)10-5-12(15)16-7-11(10)18(20)21/h1-5,7H,6H2,(H,17,19).
What are the key properties of 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide?
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide has a molecular weight of 326.14 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103730707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).