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

C16H12BrN3O — CID 2839401

IUPAC2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1cccc(Br)c1
InChIInChI=1S/C16H12BrN3O/c17-10-3-1-2-9(6-10)15-12-5-4-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,15H,19-20H2
InChIKeyRZGFDXUWXRHQDK-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.25
Rot. Bonds1

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

2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile (PubChem CID 2839401) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile
PubChem CID2839401
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1cccc(Br)c1
InChIInChI=1S/C16H12BrN3O/c17-10-3-1-2-9(6-10)15-12-5-4-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,15H,19-20H2
InChIKeyRZGFDXUWXRHQDK-UHFFFAOYSA-N
XLogP3.25
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.25
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-(3-bromophenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile (CID 2839401) is 2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2C1c1cccc(Br)c1.
What is the InChIKey of 2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile?
The InChIKey is RZGFDXUWXRHQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-10-3-1-2-9(6-10)15-12-5-4-11(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-(3-bromophenyl)-4H-chromene-3-carbonitrile?
2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile has a molecular weight of 342.20 g/mol, XLogP of 3.25, 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-(3-bromophenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2839401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).