2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile

C22H18N2O2 — CID 3261465

IUPAC2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1C
InChIInChI=1S/C22H18N2O2/c1-13-11-15(8-10-19(13)25-2)20-17-9-7-14-5-3-4-6-16(14)21(17)26-22(24)18(20)12-23/h3-11,20H,24H2,1-2H3
InChIKeyJXHGDGRUSQPSFC-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.38
Rot. Bonds2

About 2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 3261465) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID3261465
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1C
InChIInChI=1S/C22H18N2O2/c1-13-11-15(8-10-19(13)25-2)20-17-9-7-14-5-3-4-6-16(14)21(17)26-22(24)18(20)12-23/h3-11,20H,24H2,1-2H3
InChIKeyJXHGDGRUSQPSFC-UHFFFAOYSA-N
XLogP4.38
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 3261465) is 2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1C.
What is the InChIKey of 2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is JXHGDGRUSQPSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-13-11-15(8-10-19(13)25-2)20-17-9-7-14-5-3-4-6-16(14)21(17)26-22(24)18(20)12-23/h3-11,20H,24H2,1-2H3.
What are the key properties of 2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(4-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 4.38, 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-methoxy-3-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 3261465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).