2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide

C17H11IN4O4 — CID 55921002

IUPAC2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2ncccn2)cc1)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C17H11IN4O4/c18-15-7-4-12(22(24)25)10-14(15)16(23)21-11-2-5-13(6-3-11)26-17-19-8-1-9-20-17/h1-10H,(H,21,23)
InChIKeyIAGSWQQIHNRKIX-UHFFFAOYSA-N
MW462.20 g/mol
LogP4.03
Rot. Bonds5

About 2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide

2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide (PubChem CID 55921002) has the molecular formula C17H11IN4O4 and a molecular weight of 462.20 g/mol. Its IUPAC name is 2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide.

Molecular Properties

Compound Name2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide
PubChem CID55921002
Molecular FormulaC17H11IN4O4
Molecular Weight462.20 g/mol
Exact Mass461.98
IUPAC Name2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2ncccn2)cc1)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C17H11IN4O4/c18-15-7-4-12(22(24)25)10-14(15)16(23)21-11-2-5-13(6-3-11)26-17-19-8-1-9-20-17/h1-10H,(H,21,23)
InChIKeyIAGSWQQIHNRKIX-UHFFFAOYSA-N
XLogP4.03
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.20
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-iodo-N-(4-iodophenyl)-5-nitrobenzamide
CID 38888111
N-[4-(difluoromethoxy)phenyl]-2-iodo-5-nitrobenzamide
CID 38902692
2-chloro-5-nitro-N-(4-pyridin-2-yloxyphenyl)benzamide
CID 58737219
2-iodo-5-nitro-N-(3-nitrophenyl)benzamide
CID 38925983
N-(3-acetamidophenyl)-2-iodo-5-nitrobenzamide
CID 38887087
2-iodo-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 60619486
4-nitro-N-(3-pyrimidin-2-yloxyphenyl)benzamide
CID 39262446
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide
CID 3095747
5-chloro-2-fluoro-N-(4-pyrimidin-2-yloxyphenyl)benzamide
CID 47051311
2-iodo-N-(1-methyl-6-oxo-3-pyridinyl)-5-nitrobenzamide
CID 61041820
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
CID 38884952

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide?
The IUPAC name of 2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide (CID 55921002) is 2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide.
What is the SMILES notation for 2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide?
The canonical SMILES for 2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide is O=C(Nc1ccc(Oc2ncccn2)cc1)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide?
The InChIKey is IAGSWQQIHNRKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11IN4O4/c18-15-7-4-12(22(24)25)10-14(15)16(23)21-11-2-5-13(6-3-11)26-17-19-8-1-9-20-17/h1-10H,(H,21,23).
What are the key properties of 2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide?
2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide has a molecular weight of 462.20 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-nitro-N-(4-pyrimidin-2-yloxyphenyl)benzamide is sourced from PubChem (CID 55921002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).