2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile

C21H18N2O2 — CID 5242125

IUPAC2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3=C2CCc2ccccc23)cc1
InChIInChI=1S/C21H18N2O2/c1-24-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)25-21(23)18(19)12-22/h2-7,9-10,19H,8,11,23H2,1H3
InChIKeyYGUAZIKHQTWLPE-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.86
Rot. Bonds2

About 2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 5242125) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
PubChem CID5242125
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3=C2CCc2ccccc23)cc1
InChIInChI=1S/C21H18N2O2/c1-24-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)25-21(23)18(19)12-22/h2-7,9-10,19H,8,11,23H2,1H3
InChIKeyYGUAZIKHQTWLPE-UHFFFAOYSA-N
XLogP3.86
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(4-cyanophenyl)-8-methoxy-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 23659851
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3441737
2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 15229290
2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 22918684
(4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 51002776
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
(8E)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5470908
(4R)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1266308
(4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 722101
(11R)-13-amino-11-(4-methoxyphenyl)-3,5-dimethyl-7-oxo-4-phenyl-14-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
CID 92845251
(4R)-2-amino-6-ethyl-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methyl]-4,5-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 1220782
2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2737891

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile (CID 5242125) is 2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)OC3=C2CCc2ccccc23)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is YGUAZIKHQTWLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-24-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)25-21(23)18(19)12-22/h2-7,9-10,19H,8,11,23H2,1H3.
What are the key properties of 2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 5242125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).