(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile

C20H12N2O4 — CID 7353433

IUPAC(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C20H12N2O4/c21-9-14-15(10-5-7-11(23)8-6-10)16-17(24)12-3-1-2-4-13(12)18(25)19(16)26-20(14)22/h1-8,15,23H,22H2/t15-/m0/s1
InChIKeyZDKYVWRNATURHG-HNNXBMFYSA-N
MW344.33 g/mol
LogP2.53
Rot. Bonds1

About (4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile

(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile (PubChem CID 7353433) has the molecular formula C20H12N2O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
PubChem CID7353433
Molecular FormulaC20H12N2O4
Molecular Weight344.33 g/mol
Exact Mass344.08
IUPAC Name(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C20H12N2O4/c21-9-14-15(10-5-7-11(23)8-6-10)16-17(24)12-3-1-2-4-13(12)18(25)19(16)26-20(14)22/h1-8,15,23H,22H2/t15-/m0/s1
InChIKeyZDKYVWRNATURHG-HNNXBMFYSA-N
XLogP2.53
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353432
(4R)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652790
(4S)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611929
(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652799
2-amino-5-oxo-4-phenyl-4H-indeno[1,2-b]pyran-3-carbonitrile
CID 5062571
2-amino-4-(2-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 102301020
2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile
CID 25249030
(4S)-2-amino-4-methyl-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611998
(4R)-2-amino-4-methyl-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 51603575
(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611974
(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 1069916
2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 2844714

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile (CID 7353433) is (4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(O)cc1.
What is the InChIKey of (4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The InChIKey is ZDKYVWRNATURHG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H12N2O4/c21-9-14-15(10-5-7-11(23)8-6-10)16-17(24)12-3-1-2-4-13(12)18(25)19(16)26-20(14)22/h1-8,15,23H,22H2/t15-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile has a molecular weight of 344.33 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile is sourced from PubChem (CID 7353433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).