2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile

C21H14N2O3 — CID 2768486

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N2O3/c22-10-16-19(13-6-8-17-18(9-13)25-11-24-17)15-7-5-12-3-1-2-4-14(12)20(15)26-21(16)23/h1-9,19H,11,23H2
InChIKeyQEEUJPYNXNOABM-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.79
Rot. Bonds1

About 2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 2768486) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID2768486
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N2O3/c22-10-16-19(13-6-8-17-18(9-13)25-11-24-17)15-7-5-12-3-1-2-4-14(12)20(15)26-21(16)23/h1-9,19H,11,23H2
InChIKeyQEEUJPYNXNOABM-UHFFFAOYSA-N
XLogP3.79
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile (CID 2768486) is 2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is QEEUJPYNXNOABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3/c22-10-16-19(13-6-8-17-18(9-13)25-11-24-17)15-7-5-12-3-1-2-4-14(12)20(15)26-21(16)23/h1-9,19H,11,23H2.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 342.35 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 2768486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).