2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile

C17H15N3O2 — CID 2838911

IUPAC2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)c1
InChIInChI=1S/C17H15N3O2/c1-21-12-4-2-3-10(7-12)16-13-6-5-11(19)8-15(13)22-17(20)14(16)9-18/h2-8,16H,19-20H2,1H3
InChIKeyIRKNJDSAWPLYSG-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.50
Rot. Bonds2

About 2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile

2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile (PubChem CID 2838911) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
PubChem CID2838911
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)c1
InChIInChI=1S/C17H15N3O2/c1-21-12-4-2-3-10(7-12)16-13-6-5-11(19)8-15(13)22-17(20)14(16)9-18/h2-8,16H,19-20H2,1H3
InChIKeyIRKNJDSAWPLYSG-UHFFFAOYSA-N
XLogP2.50
TPSA94.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile (CID 2838911) is 2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile is COc1cccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)c1.
What is the InChIKey of 2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile?
The InChIKey is IRKNJDSAWPLYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-21-12-4-2-3-10(7-12)16-13-6-5-11(19)8-15(13)22-17(20)14(16)9-18/h2-8,16H,19-20H2,1H3.
What are the key properties of 2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile?
2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile has a molecular weight of 293.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-4-(3-methoxyphenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2838911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).