4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one

C14H13N3O3 — CID 43074577

IUPAC4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one
SMILESCc1noc(CNc2ccc3c(C)cc(=O)oc3c2)n1
InChIInChI=1S/C14H13N3O3/c1-8-5-14(18)19-12-6-10(3-4-11(8)12)15-7-13-16-9(2)17-20-13/h3-6,15H,7H2,1-2H3
InChIKeyUGOFMFBYHQHEAG-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.40
Rot. Bonds3

About 4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one

4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one (PubChem CID 43074577) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one
PubChem CID43074577
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one
SMILESCc1noc(CNc2ccc3c(C)cc(=O)oc3c2)n1
InChIInChI=1S/C14H13N3O3/c1-8-5-14(18)19-12-6-10(3-4-11(8)12)15-7-13-16-9(2)17-20-13/h3-6,15H,7H2,1-2H3
InChIKeyUGOFMFBYHQHEAG-UHFFFAOYSA-N
XLogP2.40
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one
CID 42949726
4-methyl-7-(pentylamino)chromen-2-one
CID 88996425
7-(4-fluorobutylamino)-4-methylchromen-2-one
CID 166193275
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile
CID 42919621
7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one
CID 71589289
2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 113319755
7-anilino-4-methylchromen-2-one
CID 804341
7-(dimethylsulfamoylamino)-4-methyl-2-oxochromene
CID 110734309
4,8-dimethyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one
CID 18166340
3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63672130
3,5-dimethyl-N-(4-methyl-2-oxochromen-7-yl)-1,2-oxazole-4-sulfonamide
CID 3314791

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one?
The IUPAC name of 4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one (CID 43074577) is 4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one?
The canonical SMILES for 4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one is Cc1noc(CNc2ccc3c(C)cc(=O)oc3c2)n1.
What is the InChIKey of 4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one?
The InChIKey is UGOFMFBYHQHEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8-5-14(18)19-12-6-10(3-4-11(8)12)15-7-13-16-9(2)17-20-13/h3-6,15H,7H2,1-2H3.
What are the key properties of 4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one?
4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one has a molecular weight of 271.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one is sourced from PubChem (CID 43074577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).