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

C20H16N2O — CID 3166945

IUPAC2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccccc1
InChIInChI=1S/C20H16N2O/c21-12-17-18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)23-20(17)22/h1-9,18H,10-11,22H2
InChIKeyXJCLJTWZBOPFRO-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.85
Rot. Bonds1

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

2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 3166945) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
PubChem CID3166945
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccccc1
InChIInChI=1S/C20H16N2O/c21-12-17-18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)23-20(17)22/h1-9,18H,10-11,22H2
InChIKeyXJCLJTWZBOPFRO-UHFFFAOYSA-N
XLogP3.85
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile (CID 3166945) is 2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccccc1.
What is the InChIKey of 2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is XJCLJTWZBOPFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O/c21-12-17-18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)23-20(17)22/h1-9,18H,10-11,22H2.
What are the key properties of 2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 3166945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).