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

C21H16N2O — CID 3724391

IUPAC2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1
InChIInChI=1S/C21H16N2O/c1-13-6-8-15(9-7-13)19-17-11-10-14-4-2-3-5-16(14)20(17)24-21(23)18(19)12-22/h2-11,19H,23H2,1H3
InChIKeyVOWWIDJXXXPMDR-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.37
Rot. Bonds1

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

2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 3724391) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID3724391
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1
InChIInChI=1S/C21H16N2O/c1-13-6-8-15(9-7-13)19-17-11-10-14-4-2-3-5-16(14)20(17)24-21(23)18(19)12-22/h2-11,19H,23H2,1H3
InChIKeyVOWWIDJXXXPMDR-UHFFFAOYSA-N
XLogP4.37
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 3724391) is 2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile is Cc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1.
What is the InChIKey of 2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is VOWWIDJXXXPMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O/c1-13-6-8-15(9-7-13)19-17-11-10-14-4-2-3-5-16(14)20(17)24-21(23)18(19)12-22/h2-11,19H,23H2,1H3.
What are the key properties of 2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 312.37 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 3724391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).