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

C17H14ClNO4 — CID 18313733

IUPACphenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride
SMILESCl.NCc1ccc2oc(=O)c(C(=O)Oc3ccccc3)cc2c1
InChIInChI=1S/C17H13NO4.ClH/c18-10-11-6-7-15-12(8-11)9-14(17(20)22-15)16(19)21-13-4-2-1-3-5-13;/h1-9H,10,18H2;1H
InChIKeyOYDSPIFUBHDAJQ-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.89
Rot. Bonds3

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

phenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride (PubChem CID 18313733) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is phenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namephenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride
PubChem CID18313733
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Namephenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride
SMILESCl.NCc1ccc2oc(=O)c(C(=O)Oc3ccccc3)cc2c1
InChIInChI=1S/C17H13NO4.ClH/c18-10-11-6-7-15-12(8-11)9-14(17(20)22-15)16(19)21-13-4-2-1-3-5-13;/h1-9H,10,18H2;1H
InChIKeyOYDSPIFUBHDAJQ-UHFFFAOYSA-N
XLogP2.89
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride?
The IUPAC name of phenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride (CID 18313733) is phenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride.
What is the SMILES notation for phenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride?
The canonical SMILES for phenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride is Cl.NCc1ccc2oc(=O)c(C(=O)Oc3ccccc3)cc2c1.
What is the InChIKey of phenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride?
The InChIKey is OYDSPIFUBHDAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4.ClH/c18-10-11-6-7-15-12(8-11)9-14(17(20)22-15)16(19)21-13-4-2-1-3-5-13;/h1-9H,10,18H2;1H.
What are the key properties of phenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride?
phenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride has a molecular weight of 331.76 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride is sourced from PubChem (CID 18313733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).