2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile

C17H14N2O3 — CID 604523

IUPAC2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)c1
InChIInChI=1S/C17H14N2O3/c1-21-12-4-2-3-10(7-12)16-13-6-5-11(20)8-15(13)22-17(19)14(16)9-18/h2-8,16,20H,19H2,1H3
InChIKeyPKWQOVYGKKHKON-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.62
Rot. Bonds2

About 2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile

2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile (PubChem CID 604523) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
PubChem CID604523
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)c1
InChIInChI=1S/C17H14N2O3/c1-21-12-4-2-3-10(7-12)16-13-6-5-11(20)8-15(13)22-17(19)14(16)9-18/h2-8,16,20H,19H2,1H3
InChIKeyPKWQOVYGKKHKON-UHFFFAOYSA-N
XLogP2.62
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile (CID 604523) is 2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile is COc1cccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)c1.
What is the InChIKey of 2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile?
The InChIKey is PKWQOVYGKKHKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-21-12-4-2-3-10(7-12)16-13-6-5-11(20)8-15(13)22-17(19)14(16)9-18/h2-8,16,20H,19H2,1H3.
What are the key properties of 2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile?
2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile has a molecular weight of 294.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-hydroxy-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 604523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).