7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one

C19H19N2O2+ — CID 87648388

IUPAC7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
SMILESC=CC[n+]1ccc(-c2cc3ccc(N(C)C)cc3oc2=O)cc1
InChIInChI=1S/C19H19N2O2/c1-4-9-21-10-7-14(8-11-21)17-12-15-5-6-16(20(2)3)13-18(15)23-19(17)22/h4-8,10-13H,1,9H2,2-3H3/q+1
InChIKeyZLRHAFNUOIGCKV-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.00
Rot. Bonds4

About 7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one

7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one (PubChem CID 87648388) has the molecular formula C19H19N2O2+ and a molecular weight of 307.37 g/mol. Its IUPAC name is 7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one.

Molecular Properties

Compound Name7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
PubChem CID87648388
Molecular FormulaC19H19N2O2+
Molecular Weight307.37 g/mol
Exact Mass307.14
IUPAC Name7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
SMILESC=CC[n+]1ccc(-c2cc3ccc(N(C)C)cc3oc2=O)cc1
InChIInChI=1S/C19H19N2O2/c1-4-9-21-10-7-14(8-11-21)17-12-15-5-6-16(20(2)3)13-18(15)23-19(17)22/h4-8,10-13H,1,9H2,2-3H3/q+1
InChIKeyZLRHAFNUOIGCKV-UHFFFAOYSA-N
XLogP3.00
TPSA37.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one?
The IUPAC name of 7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one (CID 87648388) is 7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one.
What is the SMILES notation for 7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one?
The canonical SMILES for 7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one is C=CC[n+]1ccc(-c2cc3ccc(N(C)C)cc3oc2=O)cc1.
What is the InChIKey of 7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one?
The InChIKey is ZLRHAFNUOIGCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O2/c1-4-9-21-10-7-14(8-11-21)17-12-15-5-6-16(20(2)3)13-18(15)23-19(17)22/h4-8,10-13H,1,9H2,2-3H3/q+1.
What are the key properties of 7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one?
7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one has a molecular weight of 307.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one is sourced from PubChem (CID 87648388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).