2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile

C17H17NO3 — CID 43292403

IUPAC2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile
SMILESCc1cc(=O)oc2cc(OC3CCCCC3C#N)ccc12
InChIInChI=1S/C17H17NO3/c1-11-8-17(19)21-16-9-13(6-7-14(11)16)20-15-5-3-2-4-12(15)10-18/h6-9,12,15H,2-5H2,1H3
InChIKeyNJZGRDMUDYPNHS-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.56
Rot. Bonds2

About 2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile

2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile (PubChem CID 43292403) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile
PubChem CID43292403
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile
SMILESCc1cc(=O)oc2cc(OC3CCCCC3C#N)ccc12
InChIInChI=1S/C17H17NO3/c1-11-8-17(19)21-16-9-13(6-7-14(11)16)20-15-5-3-2-4-12(15)10-18/h6-9,12,15H,2-5H2,1H3
InChIKeyNJZGRDMUDYPNHS-UHFFFAOYSA-N
XLogP3.56
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.56
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

4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
CID 95401077
2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile
CID 43292618
7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one
CID 142894149
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile
CID 7967887
4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one
CID 10708344
5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
CID 60673473
N,N-dicyclohexyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191715
(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
CID 2683918
4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
CID 90901023
ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one
CID 18475292
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile (CID 43292403) is 2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile is Cc1cc(=O)oc2cc(OC3CCCCC3C#N)ccc12.
What is the InChIKey of 2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile?
The InChIKey is NJZGRDMUDYPNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-8-17(19)21-16-9-13(6-7-14(11)16)20-15-5-3-2-4-12(15)10-18/h6-9,12,15H,2-5H2,1H3.
What are the key properties of 2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile?
2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile is sourced from PubChem (CID 43292403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).