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

C21H13N3O — CID 155537648

IUPAC2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc(C#N)c1
InChIInChI=1S/C21H13N3O/c22-11-13-4-3-6-15(10-13)19-17-9-8-14-5-1-2-7-16(14)20(17)25-21(24)18(19)12-23/h1-10,19H,24H2
InChIKeyWYJRTCSRJMUVRR-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.93
Rot. Bonds1

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

2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155537648) has the molecular formula C21H13N3O and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155537648
Molecular FormulaC21H13N3O
Molecular Weight323.36 g/mol
Exact Mass323.11
IUPAC Name2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc(C#N)c1
InChIInChI=1S/C21H13N3O/c22-11-13-4-3-6-15(10-13)19-17-9-8-14-5-1-2-7-16(14)20(17)25-21(24)18(19)12-23/h1-10,19H,24H2
InChIKeyWYJRTCSRJMUVRR-UHFFFAOYSA-N
XLogP3.93
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 155537648) is 2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc(C#N)c1.
What is the InChIKey of 2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is WYJRTCSRJMUVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O/c22-11-13-4-3-6-15(10-13)19-17-9-8-14-5-1-2-7-16(14)20(17)25-21(24)18(19)12-23/h1-10,19H,24H2.
What are the key properties of 2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 323.36 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155537648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).