N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide

C11H6Cl2N4O3 — CID 2322667

IUPACN-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1c(Cl)ncnc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6Cl2N4O3/c12-9-8(10(13)15-5-14-9)16-11(18)6-1-3-7(4-2-6)17(19)20/h1-5H,(H,16,18)
InChIKeyVHGLORAMUWIUEN-UHFFFAOYSA-N
MW313.10 g/mol
LogP2.94
Rot. Bonds3

About N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide

N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide (PubChem CID 2322667) has the molecular formula C11H6Cl2N4O3 and a molecular weight of 313.10 g/mol. Its IUPAC name is N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide
PubChem CID2322667
Molecular FormulaC11H6Cl2N4O3
Molecular Weight313.10 g/mol
Exact Mass311.98
IUPAC NameN-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1c(Cl)ncnc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6Cl2N4O3/c12-9-8(10(13)15-5-14-9)16-11(18)6-1-3-7(4-2-6)17(19)20/h1-5H,(H,16,18)
InChIKeyVHGLORAMUWIUEN-UHFFFAOYSA-N
XLogP2.94
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,6-dinitrophenyl)-4-nitrobenzamide
CID 3089919
N-(2-chloro-4,6-dimethylphenyl)-4-nitrobenzamide
CID 2673711
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
N-(2-bromo-6-chloro-4-fluorophenyl)-4-nitrobenzamide
CID 103867738
4-nitro-N-thieno[2,3-d]pyrimidin-4-ylbenzamide
CID 7615339
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide
CID 102468027
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
3,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3339172
3-chloro-N-(4,6-dichloropyrimidin-5-yl)benzamide
CID 114074797
4-nitro-N-trimethylsilylbenzamide
CID 12726300
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535685
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzamide
CID 4636309

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide?
The IUPAC name of N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide (CID 2322667) is N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide?
The canonical SMILES for N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide is O=C(Nc1c(Cl)ncnc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide?
The InChIKey is VHGLORAMUWIUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N4O3/c12-9-8(10(13)15-5-14-9)16-11(18)6-1-3-7(4-2-6)17(19)20/h1-5H,(H,16,18).
What are the key properties of N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide?
N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide has a molecular weight of 313.10 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 2322667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).