7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one

C13H13NO3 — CID 89185013

IUPAC7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
SMILESCC(=O)Cc1c(C)c2ccc(N)cc2oc1=O
InChIInChI=1S/C13H13NO3/c1-7(15)5-11-8(2)10-4-3-9(14)6-12(10)17-13(11)16/h3-4,6H,5,14H2,1-2H3
InChIKeyQTABGUPMUCIEBR-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.82
Rot. Bonds2

About 7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one

7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one (PubChem CID 89185013) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one.

Molecular Properties

Compound Name7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
PubChem CID89185013
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
SMILESCC(=O)Cc1c(C)c2ccc(N)cc2oc1=O
InChIInChI=1S/C13H13NO3/c1-7(15)5-11-8(2)10-4-3-9(14)6-12(10)17-13(11)16/h3-4,6H,5,14H2,1-2H3
InChIKeyQTABGUPMUCIEBR-UHFFFAOYSA-N
XLogP1.82
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
7-tert-butyl-4-methylchromen-2-one;7-tert-butyl-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 167705417
ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
CID 141118474
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
7-amino-3-decanoyl-4-methylchromen-2-one
CID 87319141
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
CID 102440671
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one?
The IUPAC name of 7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one (CID 89185013) is 7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one.
What is the SMILES notation for 7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one?
The canonical SMILES for 7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one is CC(=O)Cc1c(C)c2ccc(N)cc2oc1=O.
What is the InChIKey of 7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one?
The InChIKey is QTABGUPMUCIEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7(15)5-11-8(2)10-4-3-9(14)6-12(10)17-13(11)16/h3-4,6H,5,14H2,1-2H3.
What are the key properties of 7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one?
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one has a molecular weight of 231.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one is sourced from PubChem (CID 89185013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).