(3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene

C12H14BrN3 — CID 44579141

IUPAC(3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene
SMILESCN1CCC/C1=C\N=N\c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3/c1-16-7-3-6-12(16)9-14-15-11-5-2-4-10(13)8-11/h2,4-5,8-9H,3,6-7H2,1H3/b12-9+,15-14+
InChIKeyDAZPCHMQKXIKRP-HFCGUZMISA-N
MW280.17 g/mol
LogP4.10
Rot. Bonds2

About (3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene

(3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene (PubChem CID 44579141) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is (3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene.

Molecular Properties

Compound Name(3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene
PubChem CID44579141
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name(3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene
SMILESCN1CCC/C1=C\N=N\c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3/c1-16-7-3-6-12(16)9-14-15-11-5-2-4-10(13)8-11/h2,4-5,8-9H,3,6-7H2,1H3/b12-9+,15-14+
InChIKeyDAZPCHMQKXIKRP-HFCGUZMISA-N
XLogP4.10
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
The IUPAC name of (3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene (CID 44579141) is (3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene.
What is the SMILES notation for (3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
The canonical SMILES for (3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene is CN1CCC/C1=C\N=N\c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
The InChIKey is DAZPCHMQKXIKRP-HFCGUZMISA-N. The full InChI is InChI=1S/C12H14BrN3/c1-16-7-3-6-12(16)9-14-15-11-5-2-4-10(13)8-11/h2,4-5,8-9H,3,6-7H2,1H3/b12-9+,15-14+.
What are the key properties of (3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
(3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene has a molecular weight of 280.17 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene is sourced from PubChem (CID 44579141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).