benzene-1,3-dicarboxylic acid;4-iodobenzamide

C15H12INO5 — CID 175089771

IUPACbenzene-1,3-dicarboxylic acid;4-iodobenzamide
SMILESNC(=O)c1ccc(I)cc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C7H6INO/c9-7(10)5-2-1-3-6(4-5)8(11)12;8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H,11,12);1-4H,(H2,9,10)
InChIKeyHNQADHHGIVKDRW-UHFFFAOYSA-N
MW413.17 g/mol
LogP2.47
Rot. Bonds3

About benzene-1,3-dicarboxylic acid;4-iodobenzamide

benzene-1,3-dicarboxylic acid;4-iodobenzamide (PubChem CID 175089771) has the molecular formula C15H12INO5 and a molecular weight of 413.17 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;4-iodobenzamide.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;4-iodobenzamide
PubChem CID175089771
Molecular FormulaC15H12INO5
Molecular Weight413.17 g/mol
Exact Mass412.98
IUPAC Namebenzene-1,3-dicarboxylic acid;4-iodobenzamide
SMILESNC(=O)c1ccc(I)cc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C7H6INO/c9-7(10)5-2-1-3-6(4-5)8(11)12;8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H,11,12);1-4H,(H2,9,10)
InChIKeyHNQADHHGIVKDRW-UHFFFAOYSA-N
XLogP2.47
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.17
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-carbamoylbenzoic acid
CID 3014284
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid
CID 175346694
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
4-iodobenzoic acid;nickel
CID 54603201
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
sodium;benzamide;benzoic acid;hydride
CID 175327257

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;4-iodobenzamide?
The IUPAC name of benzene-1,3-dicarboxylic acid;4-iodobenzamide (CID 175089771) is benzene-1,3-dicarboxylic acid;4-iodobenzamide.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;4-iodobenzamide?
The canonical SMILES for benzene-1,3-dicarboxylic acid;4-iodobenzamide is NC(=O)c1ccc(I)cc1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;4-iodobenzamide?
The InChIKey is HNQADHHGIVKDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C7H6INO/c9-7(10)5-2-1-3-6(4-5)8(11)12;8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H,11,12);1-4H,(H2,9,10).
What are the key properties of benzene-1,3-dicarboxylic acid;4-iodobenzamide?
benzene-1,3-dicarboxylic acid;4-iodobenzamide has a molecular weight of 413.17 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;4-iodobenzamide is sourced from PubChem (CID 175089771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).