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

C14H15NO3 — CID 166552007

IUPAC7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
SMILESCCC(=O)Cc1c(C)c2ccc(N)cc2oc1=O
InChIInChI=1S/C14H15NO3/c1-3-10(16)7-12-8(2)11-5-4-9(15)6-13(11)18-14(12)17/h4-6H,3,7,15H2,1-2H3
InChIKeyFDFZEDWZBBMGSD-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.21
Rot. Bonds3

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

7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one (PubChem CID 166552007) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one.

Molecular Properties

Compound Name7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
PubChem CID166552007
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
SMILESCCC(=O)Cc1c(C)c2ccc(N)cc2oc1=O
InChIInChI=1S/C14H15NO3/c1-3-10(16)7-12-8(2)11-5-4-9(15)6-13(11)18-14(12)17/h4-6H,3,7,15H2,1-2H3
InChIKeyFDFZEDWZBBMGSD-UHFFFAOYSA-N
XLogP2.21
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.21
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-oxopropyl)chromen-2-one
CID 89185013
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
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
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
CID 141118474
7-amino-3-decanoyl-4-methylchromen-2-one
CID 87319141
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
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
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide
CID 25007275

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one?
The IUPAC name of 7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one (CID 166552007) is 7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one.
What is the SMILES notation for 7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one?
The canonical SMILES for 7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one is CCC(=O)Cc1c(C)c2ccc(N)cc2oc1=O.
What is the InChIKey of 7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one?
The InChIKey is FDFZEDWZBBMGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-10(16)7-12-8(2)11-5-4-9(15)6-13(11)18-14(12)17/h4-6H,3,7,15H2,1-2H3.
What are the key properties of 7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one?
7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one has a molecular weight of 245.28 g/mol, XLogP of 2.21, 3 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-oxobutyl)chromen-2-one is sourced from PubChem (CID 166552007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).