(4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile

C16H14N3O2+ — CID 915024

IUPAC(4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile
SMILESC[n+]1cccc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)c1
InChIInChI=1S/C16H13N3O2/c1-19-6-2-3-10(9-19)15-12-5-4-11(20)7-14(12)21-16(18)13(15)8-17/h2-7,9,15H,18H2,1H3/p+1/t15-/m0/s1
InChIKeyAMQUDMQMKDSIKA-HNNXBMFYSA-O
MW280.31 g/mol
LogP1.43
Rot. Bonds1

About (4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile

(4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile (PubChem CID 915024) has the molecular formula C16H14N3O2+ and a molecular weight of 280.31 g/mol. Its IUPAC name is (4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile
PubChem CID915024
Molecular FormulaC16H14N3O2+
Molecular Weight280.31 g/mol
Exact Mass280.11
IUPAC Name(4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile
SMILESC[n+]1cccc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)c1
InChIInChI=1S/C16H13N3O2/c1-19-6-2-3-10(9-19)15-12-5-4-11(20)7-14(12)21-16(18)13(15)8-17/h2-7,9,15H,18H2,1H3/p+1/t15-/m0/s1
InChIKeyAMQUDMQMKDSIKA-HNNXBMFYSA-O
XLogP1.43
TPSA83.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 4678187
2-amino-7-hydroxy-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 2835001
3-[(4R)-2-amino-3-cyano-7-hydroxy-4H-chromen-4-yl]-N-hydroxybenzeneamine oxide
CID 163147919
2-amino-7-hydroxy-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2837584
2-amino-4-(3-hydroxyphenyl)-4H-chromene-3-carbonitrile
CID 102204745
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile
CID 40534664
2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3112858
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile (CID 915024) is (4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile is C[n+]1cccc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)c1.
What is the InChIKey of (4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile?
The InChIKey is AMQUDMQMKDSIKA-HNNXBMFYSA-O. The full InChI is InChI=1S/C16H13N3O2/c1-19-6-2-3-10(9-19)15-12-5-4-11(20)7-14(12)21-16(18)13(15)8-17/h2-7,9,15H,18H2,1H3/p+1/t15-/m0/s1.
What are the key properties of (4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile?
(4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile has a molecular weight of 280.31 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 915024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).