3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione

C12H12N4O3 — CID 2785624

IUPAC3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione
SMILESCCC1(N=[N+]=[N-])C(=O)Nc2cc(OC)ccc2C1=O
InChIInChI=1S/C12H12N4O3/c1-3-12(15-16-13)10(17)8-5-4-7(19-2)6-9(8)14-11(12)18/h4-6H,3H2,1-2H3,(H,14,18)
InChIKeyUBTMWJPMKTYFNR-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.29
Rot. Bonds3

About 3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione

3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione (PubChem CID 2785624) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione.

Molecular Properties

Compound Name3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione
PubChem CID2785624
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione
SMILESCCC1(N=[N+]=[N-])C(=O)Nc2cc(OC)ccc2C1=O
InChIInChI=1S/C12H12N4O3/c1-3-12(15-16-13)10(17)8-5-4-7(19-2)6-9(8)14-11(12)18/h4-6H,3H2,1-2H3,(H,14,18)
InChIKeyUBTMWJPMKTYFNR-UHFFFAOYSA-N
XLogP2.29
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione with MolForge

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Related Compounds

7-methoxy-3,3-bis(3-methylbut-2-enyl)-1H-quinoline-2,4-dione
CID 14261756
3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one
CID 113308841
9-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 131887871
7-methoxyspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-4-one
CID 82278075
3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
CID 146268788
3-(4-chlorophenyl)-3-ethyl-5-methoxy-1H-indol-2-one
CID 126473327
CID 139236338
CID 139236338
3-butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
CID 19599377
(19R)-19-azido-10,19-diethyl-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 14428196
1-(azidomethyl)-2,4-dimethoxybenzene
CID 14217595
2'-amino-6-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 84721821
(3R)-3-(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
CID 166462052

Frequently Asked Questions

What is the IUPAC name of 3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione?
The IUPAC name of 3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione (CID 2785624) is 3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione.
What is the SMILES notation for 3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione?
The canonical SMILES for 3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione is CCC1(N=[N+]=[N-])C(=O)Nc2cc(OC)ccc2C1=O.
What is the InChIKey of 3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione?
The InChIKey is UBTMWJPMKTYFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-3-12(15-16-13)10(17)8-5-4-7(19-2)6-9(8)14-11(12)18/h4-6H,3H2,1-2H3,(H,14,18).
What are the key properties of 3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione?
3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione has a molecular weight of 260.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-3-ethyl-7-methoxy-1H-quinoline-2,4-dione is sourced from PubChem (CID 2785624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).