(5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C19H13BrN4 — CID 45276089

IUPAC(5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1cccc(Br)c1
InChIInChI=1S/C19H13BrN4/c1-10-14(7-12-4-3-5-13(20)6-12)17-11(2)16(9-22)19(23)24-18(17)15(10)8-21/h3-7H,1-2H3,(H2,23,24)/b14-7+
InChIKeyLZTLVDAYXRDRKI-VGOFMYFVSA-N
MW377.25 g/mol
LogP4.46
Rot. Bonds1

About (5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

(5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 45276089) has the molecular formula C19H13BrN4 and a molecular weight of 377.25 g/mol. Its IUPAC name is (5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name(5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID45276089
Molecular FormulaC19H13BrN4
Molecular Weight377.25 g/mol
Exact Mass376.03
IUPAC Name(5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1cccc(Br)c1
InChIInChI=1S/C19H13BrN4/c1-10-14(7-12-4-3-5-13(20)6-12)17-11(2)16(9-22)19(23)24-18(17)15(10)8-21/h3-7H,1-2H3,(H2,23,24)/b14-7+
InChIKeyLZTLVDAYXRDRKI-VGOFMYFVSA-N
XLogP4.46
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of (5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 45276089) is (5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for (5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for (5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1cccc(Br)c1.
What is the InChIKey of (5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is LZTLVDAYXRDRKI-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H13BrN4/c1-10-14(7-12-4-3-5-13(20)6-12)17-11(2)16(9-22)19(23)24-18(17)15(10)8-21/h3-7H,1-2H3,(H2,23,24)/b14-7+.
What are the key properties of (5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
(5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 377.25 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(3-bromophenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 45276089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).