ethane;3-isocyanobenzoic acid;molecular iodine

C10H11I2NO2 — CID 90994070

IUPACethane;3-isocyanobenzoic acid;molecular iodine
SMILESCC.II.[C-]#[N+]c1cccc(C(=O)O)c1
InChIInChI=1S/C8H5NO2.C2H6.I2/c1-9-7-4-2-3-6(5-7)8(10)11;2*1-2/h2-5H,(H,10,11);1-2H3;
InChIKeyNIYCPIFWIIKMKO-UHFFFAOYSA-N
MW431.01 g/mol
LogP4.73
Rot. Bonds1

About ethane;3-isocyanobenzoic acid;molecular iodine

ethane;3-isocyanobenzoic acid;molecular iodine (PubChem CID 90994070) has the molecular formula C10H11I2NO2 and a molecular weight of 431.01 g/mol. Its IUPAC name is ethane;3-isocyanobenzoic acid;molecular iodine.

Molecular Properties

Compound Nameethane;3-isocyanobenzoic acid;molecular iodine
PubChem CID90994070
Molecular FormulaC10H11I2NO2
Molecular Weight431.01 g/mol
Exact Mass430.89
IUPAC Nameethane;3-isocyanobenzoic acid;molecular iodine
SMILESCC.II.[C-]#[N+]c1cccc(C(=O)O)c1
InChIInChI=1S/C8H5NO2.C2H6.I2/c1-9-7-4-2-3-6(5-7)8(10)11;2*1-2/h2-5H,(H,10,11);1-2H3;
InChIKeyNIYCPIFWIIKMKO-UHFFFAOYSA-N
XLogP4.73
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.01
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-isocyanobenzoic acid
CID 20667055
methyl 3-isocyanobenzoate
CID 2759890
2-bromo-1-(3-isocyanophenyl)ethanone
CID 58930779
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
3-bromobenzoic acid;ethane
CID 143530590
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147

Frequently Asked Questions

What is the IUPAC name of ethane;3-isocyanobenzoic acid;molecular iodine?
The IUPAC name of ethane;3-isocyanobenzoic acid;molecular iodine (CID 90994070) is ethane;3-isocyanobenzoic acid;molecular iodine.
What is the SMILES notation for ethane;3-isocyanobenzoic acid;molecular iodine?
The canonical SMILES for ethane;3-isocyanobenzoic acid;molecular iodine is CC.II.[C-]#[N+]c1cccc(C(=O)O)c1.
What is the InChIKey of ethane;3-isocyanobenzoic acid;molecular iodine?
The InChIKey is NIYCPIFWIIKMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.C2H6.I2/c1-9-7-4-2-3-6(5-7)8(10)11;2*1-2/h2-5H,(H,10,11);1-2H3;.
What are the key properties of ethane;3-isocyanobenzoic acid;molecular iodine?
ethane;3-isocyanobenzoic acid;molecular iodine has a molecular weight of 431.01 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-isocyanobenzoic acid;molecular iodine is sourced from PubChem (CID 90994070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).