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

C17H15N3O — CID 3118449

IUPAC2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1
InChIInChI=1S/C17H15N3O/c1-10-2-4-11(5-3-10)16-13-7-6-12(19)8-15(13)21-17(20)14(16)9-18/h2-8,16H,19-20H2,1H3
InChIKeyWCZDODNEUXVJGQ-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.80
Rot. Bonds1

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

2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile (PubChem CID 3118449) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
PubChem CID3118449
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1
InChIInChI=1S/C17H15N3O/c1-10-2-4-11(5-3-10)16-13-7-6-12(19)8-15(13)21-17(20)14(16)9-18/h2-8,16H,19-20H2,1H3
InChIKeyWCZDODNEUXVJGQ-UHFFFAOYSA-N
XLogP2.80
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile (CID 3118449) is 2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile is Cc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1.
What is the InChIKey of 2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile?
The InChIKey is WCZDODNEUXVJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-10-2-4-11(5-3-10)16-13-7-6-12(19)8-15(13)21-17(20)14(16)9-18/h2-8,16H,19-20H2,1H3.
What are the key properties of 2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile?
2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-4-(4-methylphenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3118449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).