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

C16H12ClN3O — CID 2839553

IUPAC2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O/c17-10-3-1-9(2-4-10)15-12-6-5-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,15H,19-20H2
InChIKeyIMNYAEYNWIUTBZ-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.14
Rot. Bonds1

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

2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile (PubChem CID 2839553) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile
PubChem CID2839553
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O/c17-10-3-1-9(2-4-10)15-12-6-5-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,15H,19-20H2
InChIKeyIMNYAEYNWIUTBZ-UHFFFAOYSA-N
XLogP3.14
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.14
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-chlorophenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile (CID 2839553) is 2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(Cl)cc1.
What is the InChIKey of 2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile?
The InChIKey is IMNYAEYNWIUTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-10-3-1-9(2-4-10)15-12-6-5-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,15H,19-20H2.
What are the key properties of 2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile?
2,7-diamino-4-(4-chlorophenyl)-4H-chromene-3-carbonitrile has a molecular weight of 297.75 g/mol, XLogP of 3.14, 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-chlorophenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2839553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).