(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile

C13H11NO3 — CID 7967887

IUPAC(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile
SMILESCc1cc(=O)oc2cc(O[C@H](C)C#N)ccc12
InChIInChI=1S/C13H11NO3/c1-8-5-13(15)17-12-6-10(3-4-11(8)12)16-9(2)7-14/h3-6,9H,1-2H3/t9-/m1/s1
InChIKeyKKYHZOHJDGGAFS-SECBINFHSA-N
MW229.23 g/mol
LogP2.39
Rot. Bonds2

About (2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile

(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile (PubChem CID 7967887) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is (2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile.

Molecular Properties

Compound Name(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile
PubChem CID7967887
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile
SMILESCc1cc(=O)oc2cc(O[C@H](C)C#N)ccc12
InChIInChI=1S/C13H11NO3/c1-8-5-13(15)17-12-6-10(3-4-11(8)12)16-9(2)7-14/h3-6,9H,1-2H3/t9-/m1/s1
InChIKeyKKYHZOHJDGGAFS-SECBINFHSA-N
XLogP2.39
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-but-3-yn-2-yloxy-4-methylchromen-2-one
CID 100933119
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
CID 60673473
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
N-(2,6-dimethylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191724
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 5006942
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967902

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile?
The IUPAC name of (2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile (CID 7967887) is (2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile.
What is the SMILES notation for (2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile?
The canonical SMILES for (2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile is Cc1cc(=O)oc2cc(O[C@H](C)C#N)ccc12.
What is the InChIKey of (2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile?
The InChIKey is KKYHZOHJDGGAFS-SECBINFHSA-N. The full InChI is InChI=1S/C13H11NO3/c1-8-5-13(15)17-12-6-10(3-4-11(8)12)16-9(2)7-14/h3-6,9H,1-2H3/t9-/m1/s1.
What are the key properties of (2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile?
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile has a molecular weight of 229.23 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile is sourced from PubChem (CID 7967887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).