N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide

C11H6ClIN4O3 — CID 116794901

IUPACN-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide
SMILESO=C(Nc1ccnc(Cl)n1)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C11H6ClIN4O3/c12-11-14-4-3-9(16-11)15-10(18)7-5-6(17(19)20)1-2-8(7)13/h1-5H,(H,14,15,16,18)
InChIKeyGOFRHMDGRRZKCH-UHFFFAOYSA-N
MW404.55 g/mol
LogP2.90
Rot. Bonds3

About N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide

N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide (PubChem CID 116794901) has the molecular formula C11H6ClIN4O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide
PubChem CID116794901
Molecular FormulaC11H6ClIN4O3
Molecular Weight404.55 g/mol
Exact Mass403.92
IUPAC NameN-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide
SMILESO=C(Nc1ccnc(Cl)n1)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C11H6ClIN4O3/c12-11-14-4-3-9(16-11)15-10(18)7-5-6(17(19)20)1-2-8(7)13/h1-5H,(H,14,15,16,18)
InChIKeyGOFRHMDGRRZKCH-UHFFFAOYSA-N
XLogP2.90
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

N-(2-chloropyrimidin-4-yl)-2-iodobenzamide
CID 116795168
2-iodo-N-(4-iodophenyl)-5-nitrobenzamide
CID 38888111
2-iodo-5-nitro-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 78874217
N-(4-chloro-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 115627296
2-iodo-5-nitro-N-(3-nitrophenyl)benzamide
CID 38925983
2-iodo-N-(4-methyl-3-pyridinyl)-5-nitrobenzamide
CID 63327531
N-(3-chloro-5-fluorophenyl)-2-iodo-5-nitrobenzamide
CID 103774972
N-(2-chloro-6-methylphenyl)-2-iodo-5-nitrobenzamide
CID 66255521
2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide
CID 55921002
2-iodo-5-nitro-N-(thiadiazol-5-yl)benzamide
CID 114912062
N-(3-acetamidophenyl)-2-iodo-5-nitrobenzamide
CID 38887087
N-(2-cyanophenyl)-2-iodo-5-nitrobenzamide
CID 43377432

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide?
The IUPAC name of N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide (CID 116794901) is N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide is O=C(Nc1ccnc(Cl)n1)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide?
The InChIKey is GOFRHMDGRRZKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClIN4O3/c12-11-14-4-3-9(16-11)15-10(18)7-5-6(17(19)20)1-2-8(7)13/h1-5H,(H,14,15,16,18).
What are the key properties of N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide?
N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide has a molecular weight of 404.55 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 116794901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).