CID 147612123

C17H16I2NO5- — CID 147612123

IUPAC—
SMILESCC(I)(C(=O)OCCOC(=O)c1cccc2c(O)cccc12)C1N[I-]1
InChIInChI=1S/C17H16I2NO5/c1-17(18,15-19-20-15)16(23)25-9-8-24-14(22)12-6-2-5-11-10(12)4-3-7-13(11)21/h2-7,15,20-21H,8-9H2,1H3/q-1
InChIKeyOKLQJJFKYBLRQF-UHFFFAOYSA-N
MW568.13 g/mol
LogP-0.63
Rot. Bonds6

About CID 147612123

CID 147612123 (PubChem CID 147612123) has the molecular formula C17H16I2NO5- and a molecular weight of 568.13 g/mol.

Molecular Properties

Compound NameCID 147612123
PubChem CID147612123
Molecular FormulaC17H16I2NO5-
Molecular Weight568.13 g/mol
Exact Mass567.91
IUPAC Name—
SMILESCC(I)(C(=O)OCCOC(=O)c1cccc2c(O)cccc12)C1N[I-]1
InChIInChI=1S/C17H16I2NO5/c1-17(18,15-19-20-15)16(23)25-9-8-24-14(22)12-6-2-5-11-10(12)4-3-7-13(11)21/h2-7,15,20-21H,8-9H2,1H3/q-1
InChIKeyOKLQJJFKYBLRQF-UHFFFAOYSA-N
XLogP-0.63
TPSA94.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.13
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-(2-iodobutanoyloxy)ethyl 5-hydroxynaphthalene-1-carboxylate
CID 137452799
2-(5-hydroxynaphthalen-1-yl)ethyl 2-iodo-2-methylbutanoate
CID 134565439
2-(5-hydroxynaphthalen-1-yl)ethyl 2,2-dimethylpropanoate
CID 126487548
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
2-methylprop-2-enoyloxymethyl 5-hydroxynaphthalene-1-carboxylate
CID 129174161
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
phenyl 5-hydroxynaphthalene-1-carboxylate
CID 19766520
CID 163851323
CID 163851323
methyl 4-hydroxynaphthalene-1-carboxylate
CID 22171384

Frequently Asked Questions

What is the IUPAC name of CID 147612123?
The IUPAC name of CID 147612123 (CID 147612123) is not available.
What is the SMILES notation for CID 147612123?
The canonical SMILES for CID 147612123 is CC(I)(C(=O)OCCOC(=O)c1cccc2c(O)cccc12)C1N[I-]1.
What is the InChIKey of CID 147612123?
The InChIKey is OKLQJJFKYBLRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16I2NO5/c1-17(18,15-19-20-15)16(23)25-9-8-24-14(22)12-6-2-5-11-10(12)4-3-7-13(11)21/h2-7,15,20-21H,8-9H2,1H3/q-1.
What are the key properties of CID 147612123?
CID 147612123 has a molecular weight of 568.13 g/mol, XLogP of -0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147612123 is sourced from PubChem (CID 147612123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).