5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile

C15H15NO3 — CID 60673473

IUPAC5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
SMILESCc1cc(=O)oc2cc(OCCCCC#N)ccc12
InChIInChI=1S/C15H15NO3/c1-11-9-15(17)19-14-10-12(5-6-13(11)14)18-8-4-2-3-7-16/h5-6,9-10H,2-4,8H2,1H3
InChIKeyPOIYJDLGGTVDGF-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.17
Rot. Bonds5

About 5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile

5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile (PubChem CID 60673473) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile.

Molecular Properties

Compound Name5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
PubChem CID60673473
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
SMILESCc1cc(=O)oc2cc(OCCCCC#N)ccc12
InChIInChI=1S/C15H15NO3/c1-11-9-15(17)19-14-10-12(5-6-13(11)14)18-8-4-2-3-7-16/h5-6,9-10H,2-4,8H2,1H3
InChIKeyPOIYJDLGGTVDGF-UHFFFAOYSA-N
XLogP3.17
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
CID 89150777
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile
CID 7967887
3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
CID 166523791
4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one
CID 53320472
6-butoxy-4-methylchromen-2-one
CID 91726871
4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one
CID 53320470
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
6-decoxy-4-methylchromen-2-one
CID 3818631
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile?
The IUPAC name of 5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile (CID 60673473) is 5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile.
What is the SMILES notation for 5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile?
The canonical SMILES for 5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile is Cc1cc(=O)oc2cc(OCCCCC#N)ccc12.
What is the InChIKey of 5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile?
The InChIKey is POIYJDLGGTVDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-11-9-15(17)19-14-10-12(5-6-13(11)14)18-8-4-2-3-7-16/h5-6,9-10H,2-4,8H2,1H3.
What are the key properties of 5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile?
5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile has a molecular weight of 257.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile is sourced from PubChem (CID 60673473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).