(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile

C21H16N2O2 — CID 968492

IUPAC(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2ccc3ccccc3c21
InChIInChI=1S/C21H16N2O2/c1-24-17-9-5-4-8-15(17)19-16(12-22)21(23)25-18-11-10-13-6-2-3-7-14(13)20(18)19/h2-11,19H,23H2,1H3/t19-/m1/s1
InChIKeyFDHRKXGKJKBWGS-LJQANCHMSA-N
MW328.37 g/mol
LogP4.07
Rot. Bonds2

About (1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile

(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 968492) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is (1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID968492
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2ccc3ccccc3c21
InChIInChI=1S/C21H16N2O2/c1-24-17-9-5-4-8-15(17)19-16(12-22)21(23)25-18-11-10-13-6-2-3-7-14(13)20(18)19/h2-11,19H,23H2,1H3/t19-/m1/s1
InChIKeyFDHRKXGKJKBWGS-LJQANCHMSA-N
XLogP4.07
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 8613806
(1S)-3-amino-1-naphthalen-1-yl-1H-benzo[f]chromene-2-carbonitrile
CID 689158
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968484
(1R)-3-amino-1-propan-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 124672186
(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 968497
2-amino-4-(2-methoxyphenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 4645991
2-amino-4-(2-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4920915
(4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7556269
(4R)-2-amino-4-(2-methoxynaphthalen-1-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1086206

Frequently Asked Questions

What is the IUPAC name of (1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of (1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 968492) is (1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for (1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for (1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile is COc1ccccc1[C@@H]1C(C#N)=C(N)Oc2ccc3ccccc3c21.
What is the InChIKey of (1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is FDHRKXGKJKBWGS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-24-17-9-5-4-8-15(17)19-16(12-22)21(23)25-18-11-10-13-6-2-3-7-14(13)20(18)19/h2-11,19H,23H2,1H3/t19-/m1/s1.
What are the key properties of (1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 968492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).