3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile

C20H16N2O2 — CID 172878056

IUPAC3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)c(=O)oc2cc(N3CCC3)ccc12
InChIInChI=1S/C20H16N2O2/c1-13-17-7-6-16(22-8-3-9-22)11-18(17)24-20(23)19(13)15-5-2-4-14(10-15)12-21/h2,4-7,10-11H,3,8-9H2,1H3
InChIKeyHPBFIJMQNRZBPX-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.85
Rot. Bonds2

About 3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile

3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile (PubChem CID 172878056) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile
PubChem CID172878056
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)c(=O)oc2cc(N3CCC3)ccc12
InChIInChI=1S/C20H16N2O2/c1-13-17-7-6-16(22-8-3-9-22)11-18(17)24-20(23)19(13)15-5-2-4-14(10-15)12-21/h2,4-7,10-11H,3,8-9H2,1H3
InChIKeyHPBFIJMQNRZBPX-UHFFFAOYSA-N
XLogP3.85
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.85
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-(azetidin-1-yl)-4-methyl-3-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]chromen-2-one
CID 162405764
3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile
CID 121307847
3-(1H-imidazol-2-yl)-2-oxo-7-pyrrolidin-1-ylchromene-4-carbonitrile
CID 58939698
4,6-dimethyl-3,7-diphenylpyrano[3,2-g]chromene-2,8-dione
CID 3437445
4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile
CID 163286864
3-(3-bromophenyl)-4-methylchromen-2-one
CID 688765
7,17-bis(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one;17,18-diphenyl-7-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one;21-oxo-7-(N-phenylanilino)-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-17-carbonitrile;7-(N-phenylanilino)-17-piperidin-1-yl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one
CID 165029025
4-(3-pyrrolidin-1-ylphenyl)benzonitrile
CID 168513837
3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile
CID 123946140
1-[4-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione
CID 18348307
3-[3,5-di(dibenzofuran-2-yl)-2,6-dimethylphenyl]benzonitrile
CID 146354557
6-methyl-5-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 121307826

Frequently Asked Questions

What is the IUPAC name of 3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile?
The IUPAC name of 3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile (CID 172878056) is 3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile.
What is the SMILES notation for 3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile?
The canonical SMILES for 3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile is Cc1c(-c2cccc(C#N)c2)c(=O)oc2cc(N3CCC3)ccc12.
What is the InChIKey of 3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile?
The InChIKey is HPBFIJMQNRZBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-13-17-7-6-16(22-8-3-9-22)11-18(17)24-20(23)19(13)15-5-2-4-14(10-15)12-21/h2,4-7,10-11H,3,8-9H2,1H3.
What are the key properties of 3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile?
3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(azetidin-1-yl)-4-methyl-2-oxochromen-3-yl]benzonitrile is sourced from PubChem (CID 172878056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).