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

C21H14N2O3 — CID 4632257

IUPAC3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N2O3/c22-10-15-19(13-6-7-16-18(9-13)25-11-24-16)20-14-4-2-1-3-12(14)5-8-17(20)26-21(15)23/h1-9,19H,11,23H2
InChIKeyGBUCEWAZTWQMTR-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.79
Rot. Bonds1

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

3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 4632257) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID4632257
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N2O3/c22-10-15-19(13-6-7-16-18(9-13)25-11-24-16)20-14-4-2-1-3-12(14)5-8-17(20)26-21(15)23/h1-9,19H,11,23H2
InChIKeyGBUCEWAZTWQMTR-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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Related Compounds

(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413
(1S)-3-amino-1-(3-bromophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 6989223
(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968484
(1S)-3-amino-1-naphthalen-1-yl-1H-benzo[f]chromene-2-carbonitrile
CID 689158
3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carbonitrile
CID 2839492
(1S)-3-amino-1-(3-phenylmethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 7921941
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 5296039
6-amino-8-naphthalen-1-yl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153308
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
(1R)-3-amino-1-propan-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 124672186

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile (CID 4632257) is 3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile is N#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is GBUCEWAZTWQMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3/c22-10-15-19(13-6-7-16-18(9-13)25-11-24-16)20-14-4-2-1-3-12(14)5-8-17(20)26-21(15)23/h1-9,19H,11,23H2.
What are the key properties of 3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile?
3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-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 3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 4632257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).