1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C19H24NO3+ — CID 6920652

IUPAC1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1cc2oc(=O)c3c(c2c(O)c1C[NH+]1CCCC1)CCCC3
InChIInChI=1S/C19H23NO3/c1-12-10-16-17(13-6-2-3-7-14(13)19(22)23-16)18(21)15(12)11-20-8-4-5-9-20/h10,21H,2-9,11H2,1H3/p+1
InChIKeyGWYZFRQHZWOPFX-UHFFFAOYSA-O
MW314.41 g/mol
LogP1.86
Rot. Bonds2

About 1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 6920652) has the molecular formula C19H24NO3+ and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID6920652
Molecular FormulaC19H24NO3+
Molecular Weight314.41 g/mol
Exact Mass314.18
IUPAC Name1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1cc2oc(=O)c3c(c2c(O)c1C[NH+]1CCCC1)CCCC3
InChIInChI=1S/C19H23NO3/c1-12-10-16-17(13-6-2-3-7-14(13)19(22)23-16)18(21)15(12)11-20-8-4-5-9-20/h10,21H,2-9,11H2,1H3/p+1
InChIKeyGWYZFRQHZWOPFX-UHFFFAOYSA-O
XLogP1.86
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 6920652) is 1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+]1CCCC1)CCCC3.
What is the InChIKey of 1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is GWYZFRQHZWOPFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23NO3/c1-12-10-16-17(13-6-2-3-7-14(13)19(22)23-16)18(21)15(12)11-20-8-4-5-9-20/h10,21H,2-9,11H2,1H3/p+1.
What are the key properties of 1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 314.41 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 6920652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).