N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide

C14H10I3NO2 — CID 60629840

IUPACN-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide
SMILESO=C(Nc1cccc(CO)c1)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H10I3NO2/c15-9-5-11(13(17)12(16)6-9)14(20)18-10-3-1-2-8(4-10)7-19/h1-6,19H,7H2,(H,18,20)
InChIKeyPXZABCCLSFVHTE-UHFFFAOYSA-N
MW604.95 g/mol
LogP4.24
Rot. Bonds3

About N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide

N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide (PubChem CID 60629840) has the molecular formula C14H10I3NO2 and a molecular weight of 604.95 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide
PubChem CID60629840
Molecular FormulaC14H10I3NO2
Molecular Weight604.95 g/mol
Exact Mass604.78
IUPAC NameN-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide
SMILESO=C(Nc1cccc(CO)c1)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H10I3NO2/c15-9-5-11(13(17)12(16)6-9)14(20)18-10-3-1-2-8(4-10)7-19/h1-6,19H,7H2,(H,18,20)
InChIKeyPXZABCCLSFVHTE-UHFFFAOYSA-N
XLogP4.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.95
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[3-(hydroxymethyl)phenyl]-2-iodobenzamide
CID 60630083
2,3-difluoro-N-[3-(hydroxymethyl)phenyl]benzamide
CID 62660527
2,5-dichloro-N-[3-(hydroxymethyl)phenyl]thiophene-3-carboxamide
CID 103605214
2-benzyl-N-[3-(hydroxymethyl)phenyl]benzamide
CID 110877152
4-chloro-2-hydroxy-N-[3-(hydroxymethyl)phenyl]benzamide
CID 60715835
3-(dimethylamino)-N-[3-(hydroxymethyl)phenyl]benzamide
CID 60629966
N-[3-(hydroxymethyl)phenyl]-2-methoxybenzamide
CID 51891435
2-chloro-N-[3-(hydroxymethyl)phenyl]pyridine-3-carboxamide
CID 51891437
2,3,5-triiodobenzohydrazide
CID 15515243
3,5-dichloro-N-[3-(hydroxymethyl)phenyl]benzamide
CID 60629922
2,4,6-trifluoro-N-[3-(hydroxymethyl)phenyl]benzamide
CID 65100821
2-hydroxy-5-iodo-N-[3-(methylaminomethyl)phenyl]benzamide
CID 107732038

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide?
The IUPAC name of N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide (CID 60629840) is N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide.
What is the SMILES notation for N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide?
The canonical SMILES for N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide is O=C(Nc1cccc(CO)c1)c1cc(I)cc(I)c1I.
What is the InChIKey of N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide?
The InChIKey is PXZABCCLSFVHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10I3NO2/c15-9-5-11(13(17)12(16)6-9)14(20)18-10-3-1-2-8(4-10)7-19/h1-6,19H,7H2,(H,18,20).
What are the key properties of N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide?
N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide has a molecular weight of 604.95 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide is sourced from PubChem (CID 60629840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).