1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride

C16H18ClNO3 — CID 70553350

IUPAC1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.O=C(CN1CCCC1)c1cccc2cc(O)c(O)cc12
InChIInChI=1S/C16H17NO3.ClH/c18-14-8-11-4-3-5-12(13(11)9-15(14)19)16(20)10-17-6-1-2-7-17;/h3-5,8-9,18-19H,1-2,6-7,10H2;1H
InChIKeyCQYZAMSJXPCMMM-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.95
Rot. Bonds3

About 1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride

1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride (PubChem CID 70553350) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride
PubChem CID70553350
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.O=C(CN1CCCC1)c1cccc2cc(O)c(O)cc12
InChIInChI=1S/C16H17NO3.ClH/c18-14-8-11-4-3-5-12(13(11)9-15(14)19)16(20)10-17-6-1-2-7-17;/h3-5,8-9,18-19H,1-2,6-7,10H2;1H
InChIKeyCQYZAMSJXPCMMM-UHFFFAOYSA-N
XLogP2.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride?
The IUPAC name of 1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride (CID 70553350) is 1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride?
The canonical SMILES for 1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride is Cl.O=C(CN1CCCC1)c1cccc2cc(O)c(O)cc12.
What is the InChIKey of 1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride?
The InChIKey is CQYZAMSJXPCMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c18-14-8-11-4-3-5-12(13(11)9-15(14)19)16(20)10-17-6-1-2-7-17;/h3-5,8-9,18-19H,1-2,6-7,10H2;1H.
What are the key properties of 1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride?
1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydroxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 70553350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).