(3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride

C17H13ClINO4 — CID 25189281

IUPAC(3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride
SMILESCl.NCc1ccc2oc(=O)c(C(=O)Oc3cccc(I)c3)cc2c1
InChIInChI=1S/C17H12INO4.ClH/c18-12-2-1-3-13(8-12)22-16(20)14-7-11-6-10(9-19)4-5-15(11)23-17(14)21;/h1-8H,9,19H2;1H
InChIKeyJHKRUQRCNZLPNO-UHFFFAOYSA-N
MW457.65 g/mol
LogP3.50
Rot. Bonds3

About (3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride

(3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride (PubChem CID 25189281) has the molecular formula C17H13ClINO4 and a molecular weight of 457.65 g/mol. Its IUPAC name is (3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name(3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride
PubChem CID25189281
Molecular FormulaC17H13ClINO4
Molecular Weight457.65 g/mol
Exact Mass456.96
IUPAC Name(3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride
SMILESCl.NCc1ccc2oc(=O)c(C(=O)Oc3cccc(I)c3)cc2c1
InChIInChI=1S/C17H12INO4.ClH/c18-12-2-1-3-13(8-12)22-16(20)14-7-11-6-10(9-19)4-5-15(11)23-17(14)21;/h1-8H,9,19H2;1H
InChIKeyJHKRUQRCNZLPNO-UHFFFAOYSA-N
XLogP3.50
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.65
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 71502871
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847
[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
CID 163670495
[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
CID 170567465
(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 86720174
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207203
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170319662

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride?
The IUPAC name of (3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride (CID 25189281) is (3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride.
What is the SMILES notation for (3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride?
The canonical SMILES for (3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride is Cl.NCc1ccc2oc(=O)c(C(=O)Oc3cccc(I)c3)cc2c1.
What is the InChIKey of (3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride?
The InChIKey is JHKRUQRCNZLPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12INO4.ClH/c18-12-2-1-3-13(8-12)22-16(20)14-7-11-6-10(9-19)4-5-15(11)23-17(14)21;/h1-8H,9,19H2;1H.
What are the key properties of (3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride?
(3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride has a molecular weight of 457.65 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride is sourced from PubChem (CID 25189281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).