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

C20H11ClN2O3 — CID 28611974

IUPAC(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1c1ccccc1Cl
InChIInChI=1S/C20H11ClN2O3/c21-14-8-4-3-7-12(14)15-13(9-22)20(23)26-19-16(15)17(24)10-5-1-2-6-11(10)18(19)25/h1-8,15H,23H2/t15-/m0/s1
InChIKeyMOWADGKXXSOXSS-HNNXBMFYSA-N
MW362.77 g/mol
LogP3.48
Rot. Bonds1

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

(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile (PubChem CID 28611974) has the molecular formula C20H11ClN2O3 and a molecular weight of 362.77 g/mol. Its IUPAC name is (4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
PubChem CID28611974
Molecular FormulaC20H11ClN2O3
Molecular Weight362.77 g/mol
Exact Mass362.05
IUPAC Name(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1c1ccccc1Cl
InChIInChI=1S/C20H11ClN2O3/c21-14-8-4-3-7-12(14)15-13(9-22)20(23)26-19-16(15)17(24)10-5-1-2-6-11(10)18(19)25/h1-8,15H,23H2/t15-/m0/s1
InChIKeyMOWADGKXXSOXSS-HNNXBMFYSA-N
XLogP3.48
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 102301020
2-amino-4-(2-methoxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 2844703
(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
(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-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353433
(4R)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353432
2-amino-5-oxo-4-phenyl-4H-indeno[1,2-b]pyran-3-carbonitrile
CID 5062571
(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652799
2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile
CID 25249030
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-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile (CID 28611974) is (4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1c1ccccc1Cl.
What is the InChIKey of (4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The InChIKey is MOWADGKXXSOXSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H11ClN2O3/c21-14-8-4-3-7-12(14)15-13(9-22)20(23)26-19-16(15)17(24)10-5-1-2-6-11(10)18(19)25/h1-8,15H,23H2/t15-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile has a molecular weight of 362.77 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile is sourced from PubChem (CID 28611974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).