4-butyl-6-methylchromen-2-one;formonitrile

C15H17NO2 — CID 6613363

IUPAC4-butyl-6-methylchromen-2-one;formonitrile
SMILESC#N.CCCCc1cc(=O)oc2ccc(C)cc12
InChIInChI=1S/C14H16O2.CHN/c1-3-4-5-11-9-14(15)16-13-7-6-10(2)8-12(11)13;1-2/h6-9H,3-5H2,1-2H3;1H
InChIKeyGQWGRASJCPUTET-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.58
Rot. Bonds3

About 4-butyl-6-methylchromen-2-one;formonitrile

4-butyl-6-methylchromen-2-one;formonitrile (PubChem CID 6613363) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-butyl-6-methylchromen-2-one;formonitrile.

Molecular Properties

Compound Name4-butyl-6-methylchromen-2-one;formonitrile
PubChem CID6613363
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-butyl-6-methylchromen-2-one;formonitrile
SMILESC#N.CCCCc1cc(=O)oc2ccc(C)cc12
InChIInChI=1S/C14H16O2.CHN/c1-3-4-5-11-9-14(15)16-13-7-6-10(2)8-12(11)13;1-2/h6-9H,3-5H2,1-2H3;1H
InChIKeyGQWGRASJCPUTET-UHFFFAOYSA-N
XLogP3.58
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-6-methylchromen-2-one
CID 6613364
4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
CID 23969072
(4-butyl-6-chloro-2-oxochromen-7-yl) 4-methylbenzenesulfonate
CID 2293295
4-butyl-6-methyl-1H-quinolin-2-one
CID 166443059
(6-methyl-2-oxochromen-4-yl)methyl-(2-phenylethyl)phosphinic acid
CID 39378216
6-ethoxy-4-propylchromen-2-one
CID 134087770
7-bromo-4-pentylchromen-2-one
CID 87859021
4,6-dimethylchromen-2-one;molecular hydrogen
CID 143310046
6-methyl-2-oxochromene-4-carbonitrile
CID 12820495
6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
CID 25194311
7-hydroxy-4-octylchromen-2-one
CID 139771377
7-amino-4-heptadecylchromen-2-one
CID 170453027

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-methylchromen-2-one;formonitrile?
The IUPAC name of 4-butyl-6-methylchromen-2-one;formonitrile (CID 6613363) is 4-butyl-6-methylchromen-2-one;formonitrile.
What is the SMILES notation for 4-butyl-6-methylchromen-2-one;formonitrile?
The canonical SMILES for 4-butyl-6-methylchromen-2-one;formonitrile is C#N.CCCCc1cc(=O)oc2ccc(C)cc12.
What is the InChIKey of 4-butyl-6-methylchromen-2-one;formonitrile?
The InChIKey is GQWGRASJCPUTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2.CHN/c1-3-4-5-11-9-14(15)16-13-7-6-10(2)8-12(11)13;1-2/h6-9H,3-5H2,1-2H3;1H.
What are the key properties of 4-butyl-6-methylchromen-2-one;formonitrile?
4-butyl-6-methylchromen-2-one;formonitrile has a molecular weight of 243.31 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-methylchromen-2-one;formonitrile is sourced from PubChem (CID 6613363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).